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bvparm2011.cif
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bvparm2011.cif
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# ACCUMULATED TABLE OF BOND VALENCE PARAMETERS
Data_BOND_VALENCE_PARAMETERS_2011-06-01
# BVPARM.CIF
_audit_conform_dict_name cif_core.dic
_audit_conform_dict_version 2.2
#***************************************************************
# COPYRIGHT NOTICE
# This table may be used and distributed without fee for
# non-profit purposes providing
# 1) that this copyright notice is included and
# 2) no fee is charged for the table and
# 3) details of any changes made in this list by anyone other than
# the copyright owner are suitably noted in the _audit_update record
# Please consult the copyright owner regarding any other uses.
#
# The copyright is owned by I. David Brown, Brockhouse Institute for
# Materials Research, McMaster University, Hamilton, Ontario Canada.
#
#*****************************DISCLAIMER************************
#
# The values reported here are taken from the literature and
# other sources and the author does not warrant their correctness
# nor accept any responsibility for errors. Users are advised to
# consult the primary sources.
#
#***************************************************************
#
# The parameters given in the main table are the values of Ro and
# B used in the equation:
#
# bond valence = exp((Ro-R)/B)
#
# where R is the bond length. All values are in Angstrom units.
# Where significantly different values have been reported in the
# literature, they are listed in decreasing order of reliability.
#
# Bond valence parameters for atoms whose oxidation state is
# given as 9 do not have an oxidation state
# specified in the original paper. They may apply to a
# particular, but unspecified, oxidation state or they may be
# intended to apply to all oxidation states.
#
# The ammonium ion is listed under the symbol NH.
#
# The list below is formatted and is designed to be read
# either as a crystallographic information file (CIF) or as a
# fixed format file once the text has been stripped off.
####################################################################3
_audit_creation_date 2001-02-21
_audit_update_record
;2001-03-13 Ref m deleted.
2001-06-01
2001-06-21 new ref c and d added.
2002-03-22 new ref q added
2003-02-17 refs m, z and aa added
2003-02-19 corrected CIF errors
2004-08-12 correction of errors
2006-05-02 refs ag to ai added
2007-01-20 refs ag to am added
2009-08-20 refs an to be added
2011-06-01 refs bf to bh added
2014-03-04 fix what I think are typos (Karol M. Langner)
;
_audit_author_name 'I. David Brown'
_audit_author_address
; Brockhouse Institute for Materials Research
McMaster University
Hamilton, Ontario, Canada L8S 4M1
;
_audit_contact_author_name 'I. David Brown'
_audit_contact_author_email [email protected]
loop_
_valence_ref_id
_valence_ref_reference
a 'Brown and Altermatt, (1985), Acta Cryst. B41, 244-247 (empirical)'
b 'Brese and O'Keeffe, (1991), Acta Cryst. B47, 192-197 (extrapolated)'
c 'Adams, 2001, Acta Cryst. B57, 278-287 (includes second neighbours)'
d 'Hu et al. (1995) Inorg. Chim. Acta, 232, 161-165. '
e 'I.D.Brown Private communication'
f 'Brown et al. (1984) Inorg. Chem. 23, 4506-4508'
g 'Palenik (1997) Inorg. Chem. 36 4888-4890'
h 'Kanowitz and Palenik (1998) Inorg. Chem. 37 2086-2088'
i 'Wood and Palenik (1998) Inorg. Chem. 37 4149-4151'
j 'Liu and Thorp (1993) Inorg. Chem. 32 4102-4105'
k 'Palenik (1997) Inorg. Chem. 36 3394-3397'
l 'Shields, Raithby, Allen and Motherwell (2000) Acta Cryst.B56, 455-465'
m 'Chen, Zhou and Hu (2002) Chinese Sci. Bul. 47, 978-980.'
n 'Kihlbourg (1963) Ark. Kemi 21 471; Schroeder 1975 Acta Cryst. B31, 2294'
o 'Allmann (1975) Monatshefte Chem. 106, 779'
p 'Zachariasen (1978) J.Less Common Metals 62, 1'
q 'Krivovichev and Brown (2001) Z. Krist. 216, 245'
r 'Burns, Ewing and Hawthorne (1997) Can. Miner. 35,1551-1570'
s 'Garcia-Rodriguez, et al. (2000) Acta Cryst. B56, 565-569'
t 'Mahapatra et al. (1996) J. Amer.Chem. Soc. 118, 11555'
u 'Wood and Palenik (1999) Inorg. Chem. 38, 1031-1034'
v 'Wood and Palenik (1999) Inorg. Chem. 38, 3926-3930'
w 'Wood, Abboud, Palenik and Palenik (2000) Inorg. Chem. 39, 2065-2068'
x 'Tytko, Mehnike and Kurad (1999) Structure and Bonding 93, 1-66'
y 'Gruendemann, et al.(1999) J. Phys. Chem. A 103, 4752-4754'
z 'Zocchi (2000) Solid State Sci. 2 383-387'
aa 'Jensen, Palenik and Tiekiak (2001) Polyhedron 20, 2137'
ab 'Roulhac and Palenik (2003) Inorg. Chem. 42, 118-121'
ac 'Holsa et al.(2002) J.Solid State Chem 165, 48-55'
ae 'Trzesowska, Kruszynski & Bartezak (2004) Acta Cryst. B60, 174-178'
af 'Locock & Burns (2004) Z.Krist. 219, 267-271'
ag 'Hu & Zhou (2004) Z. Krist. 219 614-620'
ah 'Trzesowska, Kruszynski & Bartczak (2005) Acta Cryst. B61 429-434'
ai 'Palenik (2003) Inorg. Chem. 42, 2725-2728'
aj 'Hong, Zhou & Hu (2004) Acta Chimica Sinica 62, 1733-1737'
ak 'Sidey (2006) Acta Cryst. B62, 949-951'
al 'Trzeowska, Kruszynski & Bartczak (2006) Acta Cryst. B62, 745-753'
am 'Malcherek & Schlueter (2007) Acta Cryst. B63, 157-160'
an 'Palenik, Abboud & Palenik (2005) Inorg. Chim. Acta 358, 1034'
ao 'Palenik (2006) Can. J. Chem. 84, 99'
ap 'Urusov (2006) Dokl. Phys. Chem. 408, 152'
aq 'Hu (2007) Acta Phys-Chem. Sin 23, 786'
ar '(=q)'
as 'Wester & Hess (2005) Inorg. Chim. Acta 358, 865-874'
at 'Urusov (2006) Dokl. Phys-Chem. 405, 169-174'
au 'Yu & Xue (2006) Acta Cryst. B62, 702'
av 'Henke (2007) Z. Krist. 222, 477-486'
aw 'Sidey, Milyan, Semrad & Solomon (2008) J. Alloys Compds. 457, 480'
ax 'Adams, Moretsky & Canadell (2004) Solid State Ionics, 168, 281'
ay 'Cabana et al. (2004) Inorg. Chem. 43, 7050'
az 'Grabowski (2000) J. Mol. Struct. 552, 153'
ba 'Yu, Xue & Ratajczak (2006) Physica B371, 170'
bb 'Majerz & Olovsson (2007) Acta Cryst. B63, 650'
bc 'Brown (2002) The Chemical Bond in Inorganic Chemistry, OUP, p.230'
bd 'Sidey (2009) Acta Cryst, B65, 96-98'
be 'Mills, Christy, Chen & Raudsepp, (2009) Z. Krist. 224, 423-431'
bf 'Diwu, et al. (2010) Inorg Chem. 49 3337-3342'
bg 'Sidey (2010) Acta Cryst. B66, 307-314'
bh 'Brown (2009) Acta Cryst. B65, 684-691'
loop_
_valence_param_atom_1
_valence_param_atom_1_valence
_valence_param_atom_2
_valence_param_atom_2_valence
_valence_param_Ro
_valence_param_B
_valence_param_ref_id
_valence_param_details
Ac 3 O -2 2.24 0.37 b ?
Ac 3 O -2 2.29 0.35 p ?
Ac 3 F -1 2.13 0.37 b ?
Ac 3 F -1 2.10 0.40 p ?
Ac 3 Cl -1 2.63 0.37 b ?
Ac 3 Cl -1 2.60 0.40 p ?
Ac 3 Br -1 2.75 0.40 p ?
Ag 1 O -2 1.842 0.37 a ?
Ag 1 O -2 1.805 0.37 b ?
Ag 1 S -2 2.119 0.37 a ?
Ag 1 F -1 1.80 0.37 b ?
Ag 1 Cl -1 2.09 0.37 b ?
Ag 2 F -1 1.79 0.37 e unchecked
Ag 3 F -1 1.83 0.37 e unchecked
Ag 9 Br -1 2.22 0.37 b ?
Ag 9 I -1 2.38 0.37 b ?
Ag 9 Se -2 2.26 0.37 b ?
Ag 9 Te -2 2.51 0.37 b ?
Ag 9 N -3 1.85 0.37 b ?
Ag 9 P -3 2.22 0.37 b ?
Ag 9 As -3 2.30 0.37 b ?
Ag 9 H -1 1.50 0.37 b ?
Al 3 O -2 1.620 0.37 e ?
Al 3 O -2 1.644 0.38 o ?
Al 3 S -2 2.21 0.37 e unchecked
Al 3 S -2 2.13 0.37 b ?
Al 3 Se -2 2.27 0.37 b ?
Al 3 Te -2 2.48 0.37 b ?
Al 3 F -1 1.545 0.37 a ?
Al 3 Cl -1 2.032 0.37 a ?
Al 3 Br -1 2.20 0.37 b ?
Al 3 I -1 2.41 0.37 b ?
Al 3 N -3 1.79 0.37 b ?
Al 3 P -3 2.24 0.37 b ?
Al 3 As -3 2.30 0.37 b ?
Al 3 H -1 1.45 0.37 b ?
Am 3 O -2 2.11 0.37 b ?
Am 3 O -2 2.13 0.35 p ?
Am 3 F -1 2.00 0.37 b ?
Am 3 F -1 1.98 0.40 p ?
Am 3 Cl -1 2.48 0.37 b ?
Am 3 Cl -1 2.45 0.40 p ?
Am 3 Br -1 2.59 0.40 p ?
Am 4 O -2 2.08 0.37 p ?
Am 4 O -2 2.12 0.37 e unchecked
Am 4 F -1 1.96 0.40 p ?
Am 5 O -2 2.07 0.35 p ?
Am 5 F -1 1.95 0.40 p ?
Am 6 O -2 2.05 0.35 p ?
Am 6 F -1 1.95 0.40 p ?
Am 5 O -2 2.12 0.37 e unchecked
As 2 S -2 2.24 0.37 e unchecked
As 2 Se -2 2.38 0.37 e unchecked
As 3 O -2 1.789 0.37 a ?
As 3 S -2 2.272 0.37 a ?
As 3 Se -2 2.40 0.37 e unchecked
As 3 Te -2 2.65 0.37 e unchecked
As 3 F -1 1.70 0.37 b ?
As 3 Cl -1 2.16 0.37 b ?
As 3 Br -1 2.35 0.37 e unchecked
As 3 I -1 2.58 0.37 e unchecked
As 3 C -4 1.93 0.37 b ?
As 5 O -2 1.767 0.37 a ?
As 5 S -2 2.28 0.37 e unchecked
As 5 F -1 1.620 0.37 a ?
As 5 Cl -2 2.14 0.37 b ?
Au 1 Cl -1 2.02 0.37 e unchecked
Au 1 I -1 2.35 0.37 e unchecked
Au 3 O -2 1.89 0.37 e ?
Au 3 O -2 1.833 0.37 b ?
Au 3 S -2 2.39 0.35 e unchecked
Au 3 F -1 1.89 0.37 e unchecked
Au 3 F -1 1.81 0.37 b ?
Au 3 Cl -1 2.17 0.37 b ?
Au 3 Br -1 2.32 0.37 e unchecked
Au 3 I -1 2.54 0.37 e unchecked
Au 3 N -3 1.94 0.35 e unchecked
Au 5 F -1 1.80 0.37 e unchecked
Au 9 S -2 2.03 0.37 b ?
Au 9 Se -2 2.18 0.37 b ?
Au 9 Te -2 2.41 0.37 b ?
Au 9 Br -1 2.12 0.37 b ?
Au 9 I -1 2.34 0.37 b ?
Au 9 N -3 1.72 0.37 b ?
Au 9 P -3 2.14 0.37 b ?
Au 9 As -3 2.22 0.37 b ?
Au 9 H -1 1.37 0.37 b ?
B 3 O -2 1.371 0.37 a ?
B 3 S -2 1.815 0.37 au ?
B 3 S -2 1.82 0.37 b ?
B 3 Se -2 1.95 0.37 b ?
B 3 Te -2 2.20 0.37 b ?
B 3 F -1 1.281 0.37 a ?
B 3 F -1 1.289 0.37 au ?
B 3 F -1 1.31 0.37 b ?
B 3 Cl -1 1.74 0.37 b ?
B 3 Br -1 1.88 0.37 b ?
B 3 I -1 2.10 0.37 b ?
B 3 N -3 1.482 0.37 au ?
B 3 N -3 1.47 0.37 b ?
B 3 P -3 1.920 0.37 au ?
B 3 P -3 1.88 0.37 b ?
B 3 As -3 1.97 0.37 b ?
B 3 H -1 1.14 0.37 b ?
B 3 B 3 1.402 0.37 e unchecked
Ba 2 O -2 2.285 0.37 a ?
Ba 2 S -2 2.769 0.37 a ?
Ba 2 Se -2 2.88 0.37 b ?
Ba 2 Te -2 3.08 0.37 b ?
Ba 2 F -1 2.188 0.37 a ?
Ba 2 Cl -1 2.69 0.37 b ?
Ba 2 Br -1 2.88 0.37 b ?
Ba 2 I -1 3.13 0.37 b ?
Ba 2 N -3 2.47 0.37 b ?
Ba 2 P -3 2.88 0.37 b ?
Ba 2 As -3 2.96 0.37 b ?
Ba 2 H -1 2.22 0.37 b ?
Be 2 O -2 1.381 0.37 a ?
Be 2 S -2 1.83 0.37 b ?
Be 2 Se -2 1.97 0.37 b ?
Be 2 Te -2 2.21 0.37 b ?
Be 2 F -1 1.281 0.37 a ?
Be 2 Cl -1 1.76 0.37 b ?
Be 2 Br -1 1.90 0.37 b ?
Be 2 I -1 2.10 0.37 b ?
Be 2 N -3 1.50 0.37 b ?
Be 2 P -3 1.95 0.37 b ?
Be 2 As -3 2.00 0.37 b ?
Be 2 H -1 1.11 0.37 b ?
Bi 3 O -2 2.094 0.37 a ?
Bi 3 S -2 2.570 0.37 a ?
Bi 3 Se -2 2.70 0.35 e unchecked
Bi 3 F -1 1.99 0.37 b ?
Bi 3 Cl -1 2.48 0.37 b ?
Bi 3 Cl -1 2.40 0.37 e unchecked
Bi 3 Br -1 2.597 0.37 ak ?
Bi 3 Br -1 2.567 0.421 ak 'R0 from gas phase, small sample'
Bi 3 I -1 2.82 0.37 e unchecked
Bi 3 N -3 2.02 0.35 e unchecked
Bi 5 O -2 2.06 0.37 b ?
Bi 5 F -1 1.97 0.37 b ?
Bi 5 Cl -1 2.44 0.37 b ?
Bi 9 Br -1 2.62 0.37 b ?
Bi 9 I -1 2.84 0.37 b ?
Bi 9 S -2 2.55 0.37 b ?
Bi 9 Se -2 2.72 0.37 b ?
Bi 9 Te -2 2.87 0.37 b ?
Bi 9 N -3 2.24 0.37 b ?
Bi 9 P -3 2.63 0.37 b ?
Bi 9 As -3 2.72 0.37 b ?
Bi 9 H -1 1.97 0.37 b ?
Bk 3 O -2 2.08 0.37 b ?
Bk 3 O -2 2.10 0.35 p ?
Bk 3 F -1 1.96 0.37 b ?
Bk 3 F -1 1.95 0.40 p ?
Bk 3 Cl -1 2.35 0.37 e unchecked
Bk 3 Cl -1 2.46 0.37 b ?
Bk 3 Cl -1 2.42 0.40 p ?
Bk 3 Br -1 2.56 0.40 p ?
Bk 4 O -2 2.07 0.35 p ?
Bk 4 F -1 1.93 0.40 p ?
Br 3 O -2 1.90 0.37 e unchecked
Br 3 F -1 1.75 0.37 e unchecked
Br 5 O -2 1.84 0.37 e unchecked
Br 5 F -1 1.76 0.37 e unchecked
Br 7 O -2 1.81 0.37 b ?
Br 7 F -1 1.72 0.37 b ?
Br 7 Cl -1 2.19 0.37 b ?
C 2 O -2 1.366 0.37 e unchecked
C 2 Cl -1 1.410 0.37 e unchecked
C 4 O -2 1.390 0.37 a ?
C 4 O -2 1.407 0.37 au 'small sample'
C 4 O -2 1.40 0.26 o ?
C 4 C 4 1.54 0.37 e ?
C 4 S -2 1.80 0.37 e unchecked
C 4 F -1 1.32 0.37 b ?
C 4 F -1 1.41 0.37 e unchecked
C 4 Cl -1 1.76 0.37 b ?
C 4 Br -1 1.91 0.37 e unchecked
C 4 N -3 1.442 0.37 a ?
C 9 Se -2 1.97 0.37 b ?
C 9 I -1 2.12 0.37 b ?
C 9 Br -1 1.90 0.37 b ?
C 9 S -2 1.82 0.37 b ?
C 9 Te -2 2.21 0.37 b ?
C 9 N -3 1.47 0.37 b ?
C 9 P -3 1.89 0.37 b ?
C 9 As -3 1.99 0.37 b ?
C 9 H -1 1.10 0.37 b ?
Ca 2 O -2 1.967 0.37 a ?
Ca 2 O -2 1.896 0.41 o ?
Ca 2 S -2 2.45 0.37 b ?
Ca 2 Se -2 2.56 0.37 b ?
Ca 2 Te -2 2.76 0.37 b ?
Ca 2 F -1 1.842 0.37 a ?
Ca 2 Cl -1 2.37 0.37 b ?
Ca 2 Br -1 2.507 0.37 e unchecked
Ca 2 Br -1 2.49 0.37 b ?
Ca 2 I -1 2.72 0.37 b ?
Ca 2 N -3 2.14 0.37 b ?
Ca 2 P -3 2.55 0.37 b ?
Ca 2 As -3 2.62 0.37 b ?
Ca 2 H -1 1.83 0.37 b ?
Cd 2 O -2 1.904 0.37 a ?
Cd 2 O -2 1.875 0.37 ao ?
Cd 2 S -2 2.304 0.37 a ?
Cd 2 S -2 2.279 0.37 ao ?
Cd 2 Se -2 2.40 0.37 b ?
Cd 2 Te -2 2.59 0.37 b ?
Cd 2 F -1 1.811 0.37 b ?
Cd 2 Cl -1 2.212 0.37 a ?
Cd 2 Cl -1 2.23 0.37 b ?
Cd 2 Cl -1 2.22 0.37 ao ?
Cd 2 Br -1 2.334 0.37 ao ?
Cd 2 Br -1 2.35 0.37 b ?
Cd 2 I -1 2.525 0.37 ao ?
Cd 2 I -1 2.57 0.37 b ?
Cd 2 I -1 2.60 0.37 e unchecked
Cd 2 N -3 1.96 0.37 b ?
Cd 2 N -3 1.951 0.37 ao ?
Cd 2 P -3 2.34 0.37 b ?
Cd 2 As -3 2.43 0.37 b ?
Cd 2 H -1 1.66 0.37 b ?
Ce 3 O -2 2.151 0.37 b ?
Ce 3 O -2 2.121 0.37 ab 'in trans-metal complexes'
Ce 3 O -2 2.116 0.37 ae 'in trans-metal complexes'
Ce 3 S -2 2.602 0.37 al ?
Ce 3 S -2 2.65 0.37 e unchecked
Ce 3 F -1 2.036 0.37 b ?
Ce 3 F -1 2.00 0.40 p ?
Ce 3 Cl -1 2.52 0.37 b ?
Ce 3 Cl -1 2.49 0.40 p ?
Ce 3 Cl -1 2.54 0.37 al ?
Ce 3 Br -1 2.65 0.35 e ?
Ce 3 Br -1 2.65 0.40 p ?
Ce 3 I -1 2.87 0.40 p ?
Ce 4 O -2 2.028 0.37 b ?
Ce 4 O -2 2.068 0.37 ab 'in organic compounds'
Ce 4 O -2 2.074 0.37 al ?
Ce 4 S -2 2.65 0.35 e unchecked
Ce 4 F -1 1.995 0.37 b ?
Ce 4 F -1 1.97 0.40 p ?
Ce 4 N -3 2.179 0.37 al ?
Ce 9 Cl -1 2.41 0.37 b ?
Ce 9 Br -1 2.69 0.37 b ?
Ce 9 I -1 2.92 0.37 b ?
Ce 9 S -2 2.62 0.37 b ?
Ce 9 Se -2 2.74 0.37 b ?
Ce 9 Te -2 2.92 0.37 b ?
Ce 9 N -3 2.254 0.37 ah ?
Ce 9 N -3 2.34 0.37 b ?
Ce 9 P -3 2.70 0.37 b ?
Ce 9 As -3 2.78 0.37 b ?
Ce 9 H -1 2.04 0.37 b ?
Cf 3 O -2 2.07 0.37 b ?
Cf 3 F -1 1.95 0.37 b ?
Cf 3 F -1 1.94 0.40 p ?
Cf 3 Cl -1 2.45 0.37 b ?
Cf 3 Cl -1 2.41 0.40 p ?
Cf 3 Br -1 2.55 0.40 p ?
Cf 4 O -2 2.06 0.35 p ?
Cf 4 F -1 1.92 0.40 p ?
Cl 3 O -2 1.71 0.37 e unchecked
Cl 3 F -1 1.69 0.37 e unchecked
Cl 5 O -2 1.67 0.37 e unchecked
Cl 7 O -2 1.632 0.37 a ?
Cl 7 F -1 1.55 0.37 b ?
Cl 7 Cl -1 2.00 0.37 b ?
Cf 3 Cl -1 2.45 0.37 b ?
Cm 3 O -2 2.23 0.37 b ?
Cm 3 O -2 2.12 0.35 p ?
Cm 3 F -1 2.12 0.37 b ?
Cm 3 F -1 1.96 0.40 p ?
Cm 3 Cl -1 2.62 0.37 b ?
Cm 3 Cl -1 2.44 0.40 p ?
Cm 4 O -2 2.08 0.35 p ?
Cm 4 F -1 1.94 0.40 p ?
Co 1 H -1 1.000 0.35 e unchecked
Co 2 O -2 1.692 0.37 a ?
Co 2 O -2 1.685 0.37 i 'from transition metal complexes'
Co 2 S -2 1.94 0.37 e unchecked
Co 2 F -1 1.64 0.37 b ?
Co 2 Cl -1 2.033 0.37 a ?
Co 2 Cl -1 2.01 0.37 b ?
Co 2 N -3 1.65 0.37 e unchecked
Co 3 O -2 1.637 0.37 i 'from transition metal complexes'
Co 3 O -2 1.70 0.37 b ?
Co 3 S -2 2.02 0.37 e unchecked
Co 3 F -1 1.62 0.37 b ?
Co 3 Cl -1 2.05 0.37 b ?
Co 3 N -3 1.75 0.37 e unchecked
Co 3 C 2 1.634 0.37 b ?
Co 4 O -2 1.72 0.37 e unchecked
Co 4 F -1 1.55 0.37 e unchecked
Co 9 O -2 1.655 0.42 o ?
Co 9 Br -1 2.18 0.37 b ?
Co 9 I -1 2.37 0.35 b ?
Co 9 S -2 2.06 0.37 b ?
Co 9 Se -2 2.24 0.37 b ?
Co 9 Te -2 2.46 0.37 b ?
Co 9 N -3 1.84 0.37 b ?
Co 9 P -3 2.21 0.37 b ?
Co 9 As -3 2.28 0.37 b ?
Co 9 H -1 1.44 0.37 b ?
Cr 2 O -2 1.73 0.37 b ?
Cr 2 F -1 1.67 0.37 b ?
Cr 2 F -1 1.74 0.37 e unchecked
Cr 2 Cl -1 2.09 0.37 b ?
Cr 2 Br -1 2.26 0.37 e unchecked
Cr 2 I -1 2.48 0.37 e unchecked
Cr 2 N -3 1.83 0.35 e unchecked
Cr 3 O -2 1.724 0.37 a ?
Cr 3 O -2 1.708 0.37 w 'from transition metal complexes'
Cr 3 S -2 2.162 0.37 e unchecked
Cr 3 F -1 1.657 0.37 a ?
Cr 3 F -1 1.64 0.37 b ?
Cr 3 Cl -1 2.08 0.37 b ?
Cr 3 Br -1 2.28 0.37 e unchecked
Cr 3 N -3 1.81 0.37 e unchecked
Cr 4 O -2 1.81 0.37 e unchecked
Cr 4 F -1 1.56 0.37 e unchecked
Cr 5 O -2 1.76 0.37 w 'from transition metal complexes'
Cr 5 O -2 1.78 0.37 e unchecked
Cr 6 O -2 1.794 0.37 a ?
Cr 6 F -1 1.74 0.37 b ?
Cr 6 Cl -1 2.12 0.37 b ?
Cr 9 O -2 1.79 0.34 o ?
Cr 9 O -2 1.724 0.37 w 'from transition metal complexes'
Cr 9 Br -1 2.26 0.37 b ?
Cr 9 I -1 2.45 0.37 b ?
Cr 9 S -2 2.18 0.37 b ?
Cr 9 Se -2 2.29 0.37 b ?
Cr 9 Te -2 2.52 0.37 b ?
Cr 9 N -3 1.85 0.37 b ?
Cr 9 P -3 2.27 0.37 b ?
Cr 9 As -3 2.34 0.37 b ?
Cr 9 H -1 1.52 0.37 b ?
Cs 1 O -2 2.417 0.37 a ?
Cs 1 O -2 2.2862 0.408 c '7 A cut-off'
Cs 1 S -2 2.89 0.37 b ?
Cs 1 S -2 2.5253 0.517 c '7 A cut-off'
Cs 1 S -2 2.93 0.37 e unchecked
Cs 1 Se -2 2.98 0.37 b ?
Cs 1 Se -2 2.6424 0.553 c '7 A cut-off'
Cs 1 Te -2 3.16 0.37 b ?
Cs 1 Te -2 2.7647 0.603 c '8 A cut-off'
Cs 1 F -1 2.33 0.37 b ?
Cs 1 F -1 2.1980 0.410 c '7 A cut-off'
Cs 1 F -1 2.38 0.37 e unchecked
Cs 1 Cl -1 2.791 0.37 a ?
Cs 1 Cl -1 2.4715 0.495 c '7 A cut-off'
Cs 1 Br -1 2.95 0.37 b ?
Cs 1 Br -1 2.5035 0.543 c '7 A cut-off'
Cs 1 I -1 3.18 0.37 b ?
Cs 1 I -1 2.6926 0.609 c '8 A cut-off'
Cs 1 I -1 3.29 0.37 e unchecked
Cs 1 N -3 2.83 0.37 e unchecked
Cs 1 N -3 2.53 0.37 b ?
Cs 1 P -3 2.93 0.37 b ?
Cs 1 As -3 3.04 0.37 b ?
Cs 1 H -1 2.44 0.37 b ?
Cu 1 O -2 1.610 0.37 e unchecked
Cu 1 O -2 1.504 0.37 l 'from transition metal complexes'
Cu 1 S -2 1.898 0.37 a ?
Cu 1 S -2 1.811 0.37 l 'from transition metal complexes'
Cu 1 Se -2 1.900 0.37 l 'from transition metal complexes'
Cu 1 F -1 1.6 0.37 b ?
Cu 1 Cl -1 1.858 0.37 l 'from transition metal complexes'
Cu 1 Cl -1 1.89 0.37 e unchecked
Cu 1 Br -1 2.03 0.37 e unchecked
Cu 1 I -1 2.108 0.37 a ?
Cu 1 I -1 2.155 0.37 l 'from transition metal complexes'
Cu 1 N -3 1.520 0.37 l '3-coordinate N'
Cu 1 N -3 1.480 0.37 l '2-coordinate N'
Cu 1 N -3 1.630 0.37 l '4-coordinate N'
Cu 1 P -3 1.774 0.37 l 'from transition metal complexes'
Cu 1 As -3 1.856 0.37 l 'from transition metal complexes'
Cu 1 C -4 1.446 0.37 l 'from transition metal complexes'
Cu 2 O -2 1.679 0.37 a ?
Cu 2 O -2 1.649 0.37 j 'from transition metal complexes'
Cu 2 O -2 1.655 0.37 l 'from transition metal complexes'
Cu 2 S -2 2.054 0.37 a ?
Cu 2 S -2 2.060 0.37 j 'from transition metal complexes'
Cu 2 S -2 2.024 0.37 l 'from transition metal complexes'
Cu 2 S -2 1.86 0.37 b ?
Cu 2 Se -2 2.02 0.37 b ?
Cu 2 Se -2 2.124 0.37 l ?
Cu 2 Te -2 2.27 0.37 b ?
Cu 2 F -1 1.594 0.37 a ?
Cu 2 Cl -1 2.00 0.37 b ?
Cu 2 Br -1 1.99 0.37 b ?
Cu 2 Br -1 2.134 0.37 l 'from transition metal complexes'
Cu 2 I -1 2.16 0.37 b ?
Cu 2 I -1 2.36 0.37 l 'from transition metal complexes'
Cu 2 N -3 1.751 0.37 j 'from transition metal complexes'
Cu 2 N -3 1.713 0.37 l 'from transition metal complexes'
Cu 2 N -3 1.61 0.37 b ?
Cu 2 N -3 1.709 0.37 l '2-coordinate N'
Cu 2 N -3 1.704 0.37 l '3-coordinate N'
Cu 2 N -3 1.763 0.37 l '4-coordinate N'
Cu 2 P -3 1.97 0.37 b ?
Cu 2 P -3 2.05 0.37 l 'from transition metal complexes'
Cu 2 As -3 2.08 0.37 b ?
Cu 2 C -4 1.72 0.37 l 'from transition metal complexes'
Cu 2 H -1 1.21 0.37 b ?
Cu 3 O -2 1.735 0.37 t ?
Cu 3 O -2 1.739 0.37 e unchecked
Cu 3 F -1 1.58 0.37 e unchecked
Cu 3 Cl -1 2.078 0.37 l 'from transition metal complexes'
Cu 3 N -3 1.768 0.37 l 'from transition metal complexes'
Cu 3 N -3 1.753 0.37 t ?
Cu 3 C -4 1.84 0.37 l 'from transition metal complexes'
Dy 2 O -2 1.90 0.37 e unchecked
Dy 3 O -2 2.001 0.37 a ?
Dy 3 O -2 2.005 0.37 ae 'from transition metal complexes'
Dy 3 F -1 1.922 0.37 b ?
Dy 3 F -1 1.89 0.40 p ?
Dy 3 Cl -1 2.410 0.37 b ?
Dy 3 Cl -1 2.38 0.40 p ?
Dy 3 Cl -1 2.407 0.37 al ?
Dy 3 Br -1 2.53 0.40 p ?
Dy 3 I -1 2.76 0.40 p ?
Dy 9 Br -1 2.56 0.37 b ?
Dy 9 I -1 2.77 0.37 b ?
Dy 9 S -2 2.47 0.37 b ?
Dy 9 S -2 2.473 0.37 al ?
Dy 9 Se -2 2.61 0.37 b ?
Dy 9 Te -2 2.80 0.37 b ?
Dy 9 N -3 2.124 0.37 ah ?
Dy 9 N -3 2.18 0.37 b ?
Dy 9 P -3 2.57 0.37 b ?
Dy 9 As -3 2.64 0.37 b ?
Dy 9 H -1 1.89 0.37 b ?
Er 2 O -2 1.88 0.37 e unchecked
Er 2 S -2 2.52 0.37 e unchecked
Er 3 O -2 1.988 0.37 a ?
Er 3 O -2 2.010 0.37 b ?
Er 3 O -2 1.979 0.37 ae 'from transition metal complexes'
Er 3 S -2 2.475 0.37 al ?
Er 3 Se -2 2.58 0.37 e unchecked
Er 3 F -1 1.904 0.37 a ?
Er 3 F -1 1.87 0.40 p ?
Er 3 Cl -1 2.390 0.37 b ?
Er 3 Cl -1 2.385 0.37 al ?
Er 3 Cl -1 2.36 0.40 p ?
Er 3 Br -1 2.51 0.40 p ?
Er 3 I -1 2.75 0.40 p ?
Er 9 Br -1 2.54 0.37 b ?
Er 9 I -1 2.75 0.37 b ?
Er 9 S -2 2.46 0.37 b ?
Er 9 Se -2 2.59 0.37 b ?
Er 9 Te -2 2.78 0.37 b ?
Er 9 N -3 2.086 0.37 ah ?
Er 9 N -3 2.16 0.37 b ?
Er 9 P -3 2.55 0.37 b ?
Er 9 As -3 2.63 0.37 b ?
Er 9 H -1 1.86 0.37 b ?
Es 3 O -2 2.08 0.35 p ?
Eu 2 O -2 2.147 0.37 b ?
Eu 2 O -2 2.102 0.37 al ?
Eu 2 S -2 2.584 0.37 a ?
Eu 2 F -1 2.04 0.37 b ?
Eu 2 Cl -1 2.53 0.37 b ?
Eu 2 Br -1 2.67 0.37 e unchecked
Eu 2 I -1 2.90 0.37 e unchecked
Eu 2 N -3 2.16 0.37 al ?
Eu 3 O -2 2.074 0.37 a ?
Eu 3 O -2 2.038 0.37 ae 'from transition metal complexes'
Eu 3 S -2 2.509 0.37 al ?
Eu 3 F -1 1.961 0.37 b ?
Eu 3 F -1 1.93 0.40 p ?
Eu 3 Cl -1 2.455 0.37 b ?
Eu 3 Cl -1 2.468 0.37 al ?
Eu 3 Cl -1 2.42 0.40 p ?
Eu 3 Br -1 2.57 0.40 p ?
Eu 3 I -1 2.79 0.40 p ?
Eu 9 Br -1 2.61 0.37 b ?
Eu 9 I -1 2.83 0.37 b ?
Eu 9 S -2 2.53 0.37 b ?
Eu 9 Se -2 2.66 0.37 b ?
Eu 9 Te -2 2.85 0.37 b ?
Eu 9 N -3 2.161 0.37 ah ?
Eu 9 N -3 2.24 0.37 b ?
Eu 9 P -3 2.62 0.37 b ?
Eu 9 As -3 2.70 0.37 b ?
Eu 9 H -1 1.95 0.37 b ?
Fe 2 O -2 1.734 0.37 a ?
Fe 2 O -2 1.713 0.37 h ?
Fe 2 O -2 1.700 0.37 j ?
Fe 2 S -2 2.12 0.37 e unchecked
Fe 2 S -2 2.125 0.37 j 'from transition metal complexes'
Fe 2 F -1 1.65 0.37 b ?
Fe 2 Cl -1 2.06 0.37 b ?
Fe 2 Cl -1 2.15 0.37 e unchecked
Fe 2 Br -1 2.21 0.35 e unchecked
Fe 2 I -1 2.47 0.35 e ?
Fe 2 N -3 1.769 0.37 j 'from transition metal complexes'
Fe 3 O -2 1.759 0.37 a ?
Fe 3 O -2 1.751 0.37 h 'from transition metal complexes'
Fe 3 O -2 1.765 0.37 j 'from transition metal complexes'
Fe 3 S -2 2.149 0.37 a ?
Fe 3 S -2 2.134 0.37 j ?
Fe 3 F -1 1.679 0.37 a ?
Fe 3 Cl -1 2.09 0.37 b ?
Fe 3 Cl -1 2.15 0.37 e unchecked
Fe 3 N -3 1.815 0.37 j 'from transition metal complexes'
Fe 3 C 2 1.689 0.37 a ?
Fe 4 S -2 2.23 0.35 e unchecked
Fe 6 O -2 1.76 0.35 e unchecked
Fe 9 O -2 1.795 0.30 ag 'for all oxidation states'
Fe 9 O -2 1.74 0.38 o ?
Fe 9 Br -1 2.26 0.37 b ?
Fe 9 I -1 2.47 0.37 b ?
Fe 9 S -2 2.16 0.37 b ?
Fe 9 Se -2 2.28 0.37 b ?
Fe 9 Te -2 2.53 0.37 b ?
Fe 9 N -3 1.86 0.37 b ?
Fe 9 P -3 2.27 0.37 b ?
Fe 9 As -3 2.35 0.37 b ?
Fe 9 H -1 1.53 0.37 b ?
Ga 1 Se -1 2.55 0.37 e unchecked
Ga 3 O -2 1.730 0.37 a ?
Ga 3 S -2 2.163 0.37 a ?
Ga 3 F -1 1.62 0.37 b ?
Ga 3 F -1 1.69 0.37 e unchecked
Ga 3 Cl -1 2.07 0.37 b ?
Ga 3 Br -1 2.20 0.35 e ?
Ga 3 I -1 2.46 0.37 e unchecked
Ga 9 Br -1 2.24 0.37 b ?
Ga 9 I -1 2.45 0.37 b ?
Ga 9 S -2 2.17 0.37 b ?
Ga 9 Se -2 2.30 0.37 b ?
Ga 9 Te -2 2.54 0.37 b ?
Ga 9 N -3 1.84 0.37 b ?
Ga 9 P -3 2.26 0.37 b ?
Ga 9 As -3 2.34 0.37 b ?
Ga 9 H -1 1.51 0.37 b ?
Gd 2 O -2 2.01 0.37 e unchecked
Gd 2 F -1 2.40 0.37 e unchecked
Gd 3 O -2 2.065 0.37 b ?
Gd 3 O -2 2.031 0.37 ae 'from transition metal complexes'
Gd 3 S -2 2.53 0.37 e unchecked
Gd 3 F -1 1.95 0.37 b ?
Gd 3 F -1 1.92 0.40 p ?
Gd 3 Cl -1 2.445 0.37 b ?
Gd 3 Cl -1 2.41 0.40 p ?
Gd 3 Cl -1 2.457 0.37 al ?
Gd 3 Br -1 2.56 0.40 p ?
Gd 3 I -1 2.78 0.40 p ?
Gd 9 Br -1 2.60 0.37 b ?
Gd 9 I -1 2.82 0.37 b ?
Gd 9 S -2 2.53 0.37 b ?
Gd 9 S -2 2.518 0.37 al ?
Gd 9 Se -2 2.65 0.37 b ?
Gd 9 Te -2 2.84 0.37 b ?
Gd 9 N -3 2.146 0.37 ah ?
Gd 9 N -3 2.22 0.37 b ?
Gd 9 N -3 2.10 0.37 e ?
Gd 9 P -3 2.61 0.37 b ?
Gd 9 As -3 2.68 0.37 b ?
Gd 9 H -1 1.93 0.37 b ?
Ge 4 O -2 1.748 0.37 a ?
Ge 4 S -2 2.217 0.37 a ?
Ge 4 Se -2 2.35 0.37 e unchecked
Ge 4 F -1 1.66 0.37 b ?
Ge 4 Cl -1 2.14 0.37 b ?
Ge 9 Br -1 2.30 0.37 b ?
Ge 9 I -1 2.50 0.37 b ?
Ge 9 S -2 2.23 0.37 b ?
Ge 9 Se -2 2.35 0.37 b ?
Ge 9 Te -2 2.56 0.37 b ?
Ge 9 N -3 1.88 0.37 b ?
Ge 9 P -3 2.32 0.37 b ?
Ge 9 As -3 2.43 0.37 b ?
Ge 9 H -1 1.55 0.37 b ?
H 1 O -2 0.569 0.94 bc '1.05<O-H<1.70 A, best general value'
H 1 O -2 0.907 0.28 bc 'O-H < 1.05 A'
H 1 O -2 0.990 0.59 bc '1.70 A < O-H'
H 1 O -2 0.925 0.40 az ?
H 1 O -2 0.957 0.35 az 'From gas and symmetrical bond length'
H 1 O -2 0.870 0.457 ax '4.0 A cut-off, b determined from softness'
H 1 O -2 0.790 0.37 ba 'For s > 0.5 vu'
H 1 O -2 1.409 0.37 ba 'For s < 0.5 vu'
H 1 S -2 1.192 0.591 ax '5.5 A cut-off, b determined from softness'
H 1 F -1 0.708 0.558 ax '4.5 A cut-off, b determined from softness'
H 1 Cl -1 1.336 0.53 am ?
H 1 N -3 1.014 0.413 bb 'From gas and symmetrical bond length'
Hf 3 F -1 2.62 0.37 e unchecked
Hf 4 O -2 1.923 0.37 b ?
Hf 4 F -1 1.85 0.37 b ?
Hf 4 F -1 1.82 0.40 p ?
Hf 4 Cl -1 2.24 0.37 e unchecked
Hf 4 Cl -1 2.30 0.37 b ?
Hf 9 Br -1 2.47 0.37 b ?
Hf 9 S -2 2.39 0.37 b ?
Hf 9 Se -2 2.52 0.37 b ?
Hf 9 Te -2 2.72 0.37 b ?
Hf 9 I -1 2.68 0.37 b ?
Hf 9 N -3 2.09 0.37 b ?
Hf 9 P -3 2.48 0.37 b ?
Hf 9 As -3 2.56 0.37 b ?
Hf 9 H -1 1.78 0.37 b ?
Hg 1 O -2 1.90 0.37 b ?
Hg 1 F -1 1.81 0.37 b ?
Hg 1 Cl -1 2.28 0.37 b ?
Hg 2 O -2 1.972 0.37 a ?
Hg 2 O -2 1.93 0.37 b ?
Hg 2 S -2 2.308 0.37 a ?
Hg 2 F -1 2.17 0.37 e unchecked
Hg 2 F -1 1.90 0.37 b ?
Hg 2 Cl -1 2.28 0.37 e ?
Hg 2 Cl -1 2.25 0.37 b ?
Hg 2 Br -1 2.38 0.37 e unchecked
Hg 2 I -1 2.62 0.37 e unchecked
Hg 9 Br -1 2.40 0.37 b ?
Hg 9 I -1 2.59 0.37 b ?
Hg 9 S -2 2.32 0.37 b ?
Hg 9 Se -2 2.47 0.37 b ?
Hg 9 Te -2 2.61 0.37 b ?
Hg 9 N -3 2.02 0.37 b ?
Hg 9 P -3 2.42 0.37 b ?
Hg 9 As -3 2.50 0.37 b ?
Hg 9 H -1 1.71 0.37 b ?
Hg 2 Hg 2 2.51 0.35 f ?
Ho 3 O -2 2.025 0.37 a ?
Ho 3 O -2 1.992 0.37 ae 'from transition metal complexes'
Ho 3 S -2 2.49 0.37 e unchecked
Ho 3 F -1 1.908 0.37 b ?
Ho 3 F -1 1.88 0.40 p ?
Ho 3 Cl -1 2.401 0.37 b ?
Ho 3 Cl -1 2.37 0.40 p ?
Ho 3 Cl -1 2.399 0.37 al ?
Ho 3 Br -1 2.52 0.40 p ?
Ho 3 I -1 2.76 0.40 p ?
Ho 9 Br -1 2.55 0.37 b ?
Ho 9 I -1 2.77 0.37 b ?
Ho 9 S -2 2.48 0.37 b ?
Ho 9 Se -2 2.61 0.37 b ?
Ho 9 Te -2 2.80 0.37 b ?
Ho 9 N -3 2.118 0.37 ah ?
Ho 9 N -3 2.18 0.37 b ?
Ho 9 P -3 2.56 0.37 b ?
Ho 9 As -3 2.64 0.37 b ?
Ho 9 H -1 1.88 0.37 b ?
I 0 I 0 2.195 0.35 e unchecked
I 1 F -1 2.32 0.37 e unchecked
I 1 Cl -1 2.47 0.37 e unchecked
I 3 O -2 2.02 0.37 e unchecked
I 3 F -1 1.90 0.37 b ?
I 3 Cl -1 2.39 0.37 e unchecked
I 5 O -2 1.990 0.44 bd ?
I 5 O -2 2.003 0.37 a ?
I 5 F -1 1.84 0.37 e unchecked
I 5 F -1 1.90 0.37 b ?
I 5 Cl -1 2.38 0.37 b ?
I 7 O -2 1.93 0.37 b ?
I 7 F -1 1.83 0.37 b ?
I 7 Cl -1 2.31 0.37 b ?
In 1 Cl -1 2.56 0.37 e unchecked
In 3 O -2 1.902 0.37 a ?
In 3 S -2 2.370 0.37 a ?
In 3 F -1 1.792 0.37 a ?
In 3 Cl -1 2.28 0.37 b ?
In 3 Br -1 2.51 0.35 e unchecked
In 3 I -1 2.63 0.37 e unchecked
In 3 Co -1 2.593 0.35 e unchecked
In 3 Mn -2 2.604 0.35 e unchecked
In 9 Br -1 2.41 0.37 b ?
In 9 I -1 2.63 0.37 b ?
In 9 S -2 2.36 0.37 b ?
In 9 Se -2 2.47 0.37 b ?
In 9 Te -2 2.69 0.37 b ?
In 9 N -3 2.03 0.37 b ?
In 9 P -3 2.43 0.37 b ?
In 9 As -3 2.51 0.37 b ?
In 9 H -1 1.72 0.37 b ?
Ir 4 O -2 1.87 0.37 e unchecked
Ir 4 F -1 1.80 0.37 e unchecked
Ir 5 O -2 1.916 0.37 b ?
Ir 5 O -2 2.01 0.37 e unchecked
Ir 5 F -1 1.82 0.37 b ?
Ir 5 Cl -1 2.30 0.37 b ?
Ir 9 S -2 2.38 0.37 b ?
Ir 9 Se -2 2.51 0.37 b ?
Ir 9 Te -2 2.71 0.37 b ?
Ir 9 Br -1 2.45 0.37 b ?
Ir 9 I -1 2.66 0.37 b ?
Ir 9 N -3 2.06 0.37 b ?
Ir 9 P -3 2.46 0.37 b ?
Ir 9 As -3 2.54 0.37 b ?
Ir 9 H -1 1.76 0.37 b ?
K 1 O -2 2.132 0.37 a ?
K 1 O -2 2.113 0.37 u ?
K 1 O -2 1.9548 0.430 c '6 A cut-off'
K 1 O -2 1.84 0.48 o ?
K 1 S -2 2.59 0.37 b ?
K 1 S -2 2.1516 0.580 c '7 A cut-off'
K 1 S -2 2.63 0.37 e unchecked
K 1 Se -2 2.72 0.37 b ?
K 1 Se -2 2.2811 0.612 c '7 A cut-off'
K 1 Te -2 2.93 0.37 b ?
K 1 Te -2 2.4102 0.653 c '7 A cut-off'
K 1 F -1 1.992 0.37 a ?
K 1 F -1 1.8307 0.429 c '6 A cut-off'
K 1 Cl -1 2.519 0.37 a ?
K 1 Cl -1 2.0707 0.559 c '6 A cut-off'
K 1 Br -1 2.66 0.37 b ?
K 1 Br -1 2.1529 0.603 c '7 A cut-off'
K 1 I -1 2.88 0.37 b ?
K 1 I -1 2.2821 0.658 c '7 A cut-off'
K 1 I -1 2.92 0.37 e unchecked
K 1 N -3 2.26 0.37 b ?
K 1 N -3 2.30 0.37 e unchecked
K 1 P -3 2.64 0.37 b ?
K 1 As -3 2.83 0.37 b ?
K 1 H -1 2.10 0.37 b ?
Kr 2 F -1 1.88 0.37 e ?
La 3 O -2 2.172 0.37 a ?
La 3 O -2 2.172 0.33 ac ?
La 3 O -2 2.148 0.37 ae 'from transition metal complexes'
La 3 S -2 2.643 0.37 a ?
La 3 S -2 2.632 0.37 al ?
La 3 Se -2 2.74 0.37 b ?
La 3 Te -2 2.94 0.37 b ?
La 3 F -1 2.02 0.40 p ?
La 3 F -1 2.08 0.37 e unchecked
La 3 Cl -1 2.545 0.37 b ?
La 3 Cl -1 2.57 0.37 e unchecked
La 3 Cl -1 2.58 0.40 p ?
La 3 Br -1 2.72 0.37 b ?
La 3 Br -1 2.66 0.40 p ?
La 3 I -1 2.93 0.37 b ?
La 3 I -1 2.88 0.40 p ?
La 3 N -3 2.261 0.37 ah ?
La 3 N -3 2.34 0.37 b ?
La 3 P -3 2.73 0.37 b ?
La 3 As -3 2.80 0.37 b ?
La 3 H -1 2.06 0.37 b ?
Li 1 O -2 1.466 0.37 a ?
Li 1 O -2 1.1745 0.514 c '6 A cut-off'
Li 1 O -2 1.174 0.590 ay '6.0 A cut-off'
Li 1 O -2 1.29 0.48 o ?
Li 1 S -2 1.94 0.37 b ?
Li 1 S -2 1.4607 0.656 c '6 A cut-off'
Li 1 Se -2 2.09 0.37 b ?
Li 1 Se -2 1.6272 0.681 c '7 A cut-off'
Li 1 Te -2 2.30 0.37 b ?
Li 1 Te -2 1.7340 0.717 c '7 A cut-off'
Li 1 F -1 1.360 0.37 a ?
Li 1 F -1 1.0968 0.503 c '6 A cut-off'
Li 1 Cl -1 1.91 0.37 b ?
Li 1 Cl -1 1.3873 0.640 c '6 A cut-off'
Li 1 Cl -1 1.94 0.37 e unchecked
Li 1 Br -1 2.02 0.37 b ?
Li 1 Br -1 1.5150 0.674 c '7 A cut-off'
Li 1 I -1 2.22 0.37 b ?
Li 1 I -1 1.6754 0.722 c '7 A cut-off'
Li 1 N -3 1.61 0.37 b ?
Li 1 N -3 1.15 0.631 ay '6.5 A cut-off'
Lu 3 O -2 1.971 0.37 b ?
Lu 3 O -2 1.947 0.37 ae 'from transition metal complex'
Lu 3 S -2 2.43 0.37 b ?
Lu 3 Se -2 2.56 0.37 b ?
Lu 3 Te -2 2.75 0.37 b ?
Lu 3 F -1 1.876 0.37 b ?
Lu 3 F -1 1.84 0.40 p ?
Lu 3 Cl -1 2.361 0.37 b ?
Lu 3 Cl -1 2.361 0.37 al ?
Lu 3 Cl -1 2.33 0.40 p ?
Lu 3 Br -1 2.50 0.37 b ?
Lu 3 Br -1 2.48 0.40 p ?
Lu 3 I -1 2.73 0.37 b ?
Lu 3 I -1 2.73 0.40 p ?
Lu 3 N -3 2.046 0.37 ah ?
Lu 3 N -3 2.11 0.37 b ?
Lu 3 P -3 2.51 0.37 b ?
Lu 3 As -3 2.59 0.37 b ?
Lu 3 H -1 1.82 0.37 b ?
Mg 2 O -2 1.693 0.37 a ?
Mg 2 O -2 1.636 0.42 o ?
Mg 2 S -2 2.18 0.37 b ?
Mg 2 Se -2 2.32 0.37 b ?
Mg 2 Te -2 2.53 0.37 b ?
Mg 2 F -1 1.578 0.37 a ?
Mg 2 Cl -1 2.08 0.37 b ?
Mg 2 Br -1 2.28 0.37 b ?
Mg 2 I -1 2.46 0.37 b ?
Mg 2 N -3 1.85 0.37 b ?
Mg 2 P -3 2.29 0.37 b ?
Mg 2 As -3 2.38 0.37 b ?
Mg 2 H -1 1.53 0.37 b ?
Mn 2 O -2 1.790 0.37 a ?
Mn 2 O -2 1.765 0.37 j ?
Mn 2 S -2 2.22 0.37 e unchecked
Mn 2 F -1 1.698 0.37 a ?
Mn 2 Cl -1 2.133 0.37 a ?
Mn 2 Br -1 2.34 0.37 e unchecked
Mn 2 I -2 2.52 0.37 e unchecked
Mn 2 N -3 1.849 0.37 j 'from transition metal complexes'
Mn 2 N -3 1.65 0.35 e unchecked
Mn 3 O -2 1.760 0.37 a ?
Mn 3 O -2 1.732 0.37 j 'from transition metal complexes'
Mn 3 F -1 1.66 0.37 b ?
Mn 3 F -1 1.666 0.36 at ?
Mn 3 Cl -1 2.14 0.37 b ?
Mn 3 N -3 1.837 0.37 j 'from transition metal complexes'
Mn 4 O -2 1.753 0.37 a ?
Mn 4 O -2 1.750 0.37 j 'from transition metal complexes'
Mn 4 F -1 1.71 0.37 b ?
Mn 4 F -1 1.63 0.37 e unchecked
Mn 4 Cl -1 2.13 0.37 b ?
Mn 4 N -3 1.822 0.37 j 'from transition metal complexes'
Mn 6 O -2 1.79 0.37 e ?
Mn 7 O -2 1.827 0.37 e unchecked
Mn 7 O -2 1.79 0.37 b ?
Mn 7 F -1 1.72 0.37 b ?
Mn 7 Cl -1 2.17 0.37 b ?
Mn 9 O -2 1.754 0.37 g 'from transition metal complexes'
Mn 9 Br -1 2.26 0.37 b ?
Mn 9 I -1 2.49 0.37 b ?
Mn 9 S -2 2.20 0.37 b ?
Mn 9 Se -1 2.32 0.37 b ?
Mn 9 Te -2 2.55 0.37 b ?
Mn 9 N -3 1.87 0.37 b ?
Mn 9 P -3 2.24 0.37 b ?
Mn 9 As -3 2.36 0.37 b ?
Mn 9 H -1 1.55 0.37 b ?
Mo 2 O -2 1.762 0.40 ap 'R0 fixed by Mo2O7'
Mo 2 S -2 2.072 0.422 ax '5.5 A cut-off'
Mo 2 Cl -1 2.052 0.441 ax '5.5 A cut-off'
Mo 3 O -2 1.834 0.37 m ?
Mo 3 O -2 1.762 0.35 ap 'R0 fixed by Mo2O7'
Mo 3 O -2 1.789 0.418 ax '5.5 A cut-off'
Mo 3 S -2 2.062 0.519 ax '6.0 A cut-off'
Mo 3 F -1 1.76 0.35 e unchecked
Mo 3 F -1 1.738 0.427 ax '5.5 A cut-off'
Mo 3 Cl -1 2.22 0.37 e unchecked
Mo 3 Cl -1 2.089 0.501 ax '6.0 A cut-off'
Mo 3 Br -1 2.34 0.37 e unchecked
Mo 3 Br -1 2.191 0.541 ax '6.0 A cut-off'
Mo 3 N -3 1.96 0.37 e unchecked
Mo 4 O -2 1.886 0.37 j 'from transition metal complexes'
Mo 4 O -2 1.856 0.37 m ?
Mo 4 O -2 1.762 0.34 ap 'R0 fixed by Mo2O7 Small sample'
Mo 4 O -2 1.724 0.562 ax '6.5 A cut-off'
Mo 4 S -2 2.235 0.37 j 'from transition metal complexes'
Mo 4 F -1 1.80 0.37 e unchecked
Mo 4 Cl -1 2.128 0.558 ax '6.5 A cut-off'