;############## Ro PARAMETERS FOR BOND VALENCE WIZARD ################ ; (truncated list with checked parameters only, ; full list with unchecked parameters is in the ICSD_UNCHECKED.TXT file) ; ; This list was compiled for Bond Valence Wizard by Ivan P. Orlov ; from original table by I.D.Brown whose copyright for original source ; is included below. ; ; Creation date: August 06, 2002 ; Last update date: April 06, 2004 ; ; Compilation Author Name: Ivan P. Orlov ; ; Compilation Author Address: Institut de Cristallographie ; Universite de Lausanne ; BSP - Dorigny, CH-1015 Lausanne ; Switzerland ; ; Compilation Author E-mail: Ivan.Orlov@ic.unil.ch ; ;******************* I.D.BROWN 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 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. ; idbrown@mcmaster.ca ; ; Creation date: February 21, 2001 ; Last update date: 19 February, 2003 ; ; Author Name: I. David Brown ; ; Author Address: Brockhouse Institute for Materials Research ; McMaster University ; Hamilton, Ontario, Canada L8S 4M1 ; ; Author E-mail: idbrown@mcmaster.ca ; ; Original source placement: ; http://www.ccp14.ac.uk/ccp/web-mirrors/i_d_brown/bond_valence_param/ ; ; ;************************* 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 citation. They may apply to a ; particular, but unspecified, oxidation state or they may be ; intended to apply to all oxidation states. ; ; The list below is formatted and is designed to be read ; as a data file for Bond Valence Wizard software. ; ;************************* REFERENCES **************************** ; ; 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, 287-287 (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 (1999) Acta Cryst.B56, 455-465' ; m ? ; n 'Kihlbourg (1963) Ark. Kemi 21 471; Schroeder 1975 Acta Cryst. B31, ;2294' ; o 'Allmann (1975) Monatshefte Chem. 106, 779' ; p 'Zachariesen (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, 11558' ; 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 'Gundemann, et al.(1999) J. Phys. Chem. A 103, 4752-4754' ; ; ;******************* WHAT IS IN THE TABLE BELOW ? ******************** ; ; atom_1 ; atom 1 valence state ; atom_2 ; atom 2 valence state; ; Ro parameter ; reference (see list above) ; ;#################################################################### ; Ac 3 O 2 2.24 b ? Ac 3 O 2 2.29 p ? Ac 3 F 1 2.13 b ? Ac 3 F 1 2.10 p ? Ac 3 Cl 1 2.63 b ? Ac 3 Cl 1 2.60 p ? Ac 3 Br 1 2.75 p ? Ag 1 O 2 1.842 a ? Ag 1 O 2 1.805 b ? Ag 1 S 2 2.119 a ? Ag 1 F 1 1.80 b ? Ag 1 Cl 1 2.09 b ? Ag 9 Br 1 2.22 b ? Ag 9 I 1 2.38 b ? Ag 9 Se 2 2.26 b ? Ag 9 Te 2 2.51 b ? Ag 9 N 3 1.85 b ? Ag 9 P 3 2.22 b ? Ag 9 As 3 2.30 b ? Ag 9 H 1 1.50 b ? Al 3 O 2 1.620 e ? Al 3 O 2 1.644 o ? Al 3 S 2 2.13 b ? Al 3 Se 2 2.27 b ? Al 3 Te 2 2.48 b ? Al 3 F 1 1.545 a ? Al 3 Cl 1 2.032 a ? Al 3 Br 1 2.20 b ? Al 3 I 1 2.41 b ? Al 3 N 3 1.79 b ? Al 3 P 3 2.24 b ? Al 3 As 3 2.30 b ? Al 3 H 1 1.45 b ? Am 3 O 2 2.11 b ? Am 3 O 2 2.13 p ? Am 3 F 1 2.00 b ? Am 3 F 1 1.98 p ? Am 3 Cl 1 2.48 b ? Am 3 Cl 1 2.45 p ? Am 3 Br 1 2.59 p ? Am 4 O 2 2.08 p ? Am 4 F 1 1.96 p ? Am 5 O 2 2.07 p ? Am 5 F 1 1.95 p ? Am 6 O 2 2.05 p ? Am 6 F 1 1.95 p ? As 3 O 2 1.789 a ? As 3 S 2 2.272 a ? As 3 F 1 1.70 b ? As 3 Cl 1 2.16 b ? As 3 C 4 1.93 b ? As 5 O 2 1.767 a ? As 5 F 1 1.620 a ? As 5 Cl 2 2.14 b ? Au 3 O 2 1.89 e ? Au 3 O 2 1.833 b ? Au 3 F 1 1.81 b ? Au 3 Cl 1 2.17 b ? Au 9 S 2 2.03 b ? Au 9 Se 2 2.18 b ? Au 9 Te 2 2.41 b ? Au 9 Br 1 2.12 b ? Au 9 I 1 2.34 b ? Au 9 N 3 1.72 b ? Au 9 P 3 2.14 b ? Au 9 As 3 2.22 b ? Au 9 H 1 1.37 b ? B 3 O 2 1.371 a ? B 3 S 2 1.82 b ? B 3 Se 2 1.95 b ? B 3 Te 2 2.20 b ? B 3 F 1 1.281 a ? B 3 F 1 1.31 b ? B 3 Cl 1 1.74 b ? B 3 Br 1 1.88 b ? B 3 I 1 2.10 b ? B 3 N 3 1.47 b ? B 3 P 3 1.88 b ? B 3 As 3 1.97 b ? B 3 H 1 1.14 b ? Ba 2 O 2 2.285 a ? Ba 2 S 2 2.769 a ? Ba 2 Se 2 2.88 b ? Ba 2 Te 2 3.08 b ? Ba 2 F 1 2.188 a ? Ba 2 Cl 1 2.69 b ? Ba 2 Br 1 2.88 b ? Ba 2 I 1 3.13 b ? Ba 2 N 3 2.47 b ? Ba 2 P 3 2.88 b ? Ba 2 As 3 2.96 b ? Ba 2 H 1 2.22 b ? Be 2 O 2 1.381 a ? Be 2 S 2 1.83 b ? Be 2 Se 2 1.97 b ? Be 2 Te 2 2.21 b ? Be 2 F 1 1.281 a ? Be 2 Cl 1 1.76 b ? Be 2 Br 1 1.90 b ? Be 2 I 1 2.10 b ? Be 2 N 3 1.50 b ? Be 2 P 3 1.95 b ? Be 2 As 3 2.00 b ? Be 2 H 1 1.11 b ? Bi 3 O 2 2.094 a ? Bi 3 S 2 2.570 a ? Bi 3 F 1 1.99 b ? Bi 3 Cl 1 2.48 b ? Bi 5 O 2 2.06 b ? Bi 5 F 1 1.97 b ? Bi 5 Cl 1 2.44 b ? Bi 9 Br 1 2.62 b ? Bi 9 I 1 2.84 b ? Bi 9 S 2 2.55 b ? Bi 9 Se 2 2.72 b ? Bi 9 Te 2 2.87 b ? Bi 9 N 3 2.24 b ? Bi 9 P 3 2.63 b ? Bi 9 As 3 2.72 b ? Bi 9 H 1 1.97 b ? Bk 3 O 2 2.08 b ? Bk 3 O 2 2.10 p ? Bk 3 F 1 1.96 b ? Bk 3 F 1 1.95 p ? Bk 3 Cl 1 2.46 b ? Bk 3 Cl 1 2.42 p ? Bk 3 Br 1 2.56 p ? Bk 4 O 2 2.07 p ? Bk 4 F 1 1.93 p ? Br 7 O 2 1.81 b ? Br 7 F 1 1.72 b ? Br 7 Cl 1 2.19 b ? C 4 O 2 1.390 a ? C 4 O 2 1.40 o ? C 4 F 1 1.32 b ? C 4 Cl 1 1.76 b ? C 4 N 3 1.442 a ? C 9 Se 2 1.97 b ? C 9 I 1 2.12 b ? C 9 Br 1 1.90 b ? C 9 S 2 1.82 b ? C 9 Te 2 2.21 b ? C 9 N 3 1.47 b ? C 9 P 3 1.89 b ? C 9 As 3 1.99 b ? C 9 H 1 1.10 b ? Ca 2 O 2 1.967 a ? Ca 2 O 2 1.896 o ? Ca 2 S 2 2.45 b ? Ca 2 Se 2 2.56 b ? Ca 2 Te 2 2.76 b ? Ca 2 F 1 1.842 a ? Ca 2 Cl 1 2.37 b ? Ca 2 Br 1 2.49 b ? Ca 2 I 1 2.72 b ? Ca 2 N 3 2.14 b ? Ca 2 P 3 2.55 b ? Ca 2 As 3 2.62 b ? Ca 2 H 1 1.83 b ? Cd 2 O 2 1.904 a ? Cd 2 S 2 2.304 a ? Cd 2 Se 2 2.40 b ? Cd 2 Te 2 2.59 b ? Cd 2 F 1 1.811 b ? Cd 2 Cl 1 2.212 a ? Cd 2 Cl 1 2.23 b ? Cd 2 Br 1 2.35 b ? Cd 2 I 1 2.57 b ? Cd 2 N 3 1.96 b ? Cd 2 P 3 2.34 b ? Cd 2 As 3 2.43 b ? Cd 2 H 1 1.66 b ? Ce 3 O 2 2.151 b ? Ce 3 F 1 2.036 b ? Ce 3 F 1 2.00 p ? Ce 3 Cl 1 2.52 b ? Ce 3 Cl 1 2.49 p ? Ce 3 Br 1 2.65 e ? Ce 3 Br 1 2.65 p ? Ce 3 I 1 2.87 p ? Ce 4 O 2 2.028 b ? Ce 4 F 1 1.995 b ? Ce 4 F 1 1.97 p ? Ce 9 Cl 1 2.41 b ? Ce 9 Br 1 2.69 b ? Ce 9 I 1 2.92 b ? Ce 9 S 2 2.62 b ? Ce 9 Se 2 2.74 b ? Ce 9 Te 2 2.92 b ? Ce 9 N 3 2.34 b ? Ce 9 P 3 2.70 b ? Ce 9 As 3 2.78 b ? Ce 9 H 1 2.04 b ? Cf 3 O 2 2.07 b ? Cf 3 F 1 1.95 b ? Cf 3 F 1 1.94 p ? Cf 3 Cl 1 2.45 b ? Cf 3 Cl 1 2.41 p ? Cf 3 Br 1 2.55 p ? Cf 4 O 2 2.06 p ? Cf 4 F 1 1.92 p ? Cl 7 O 2 1.632 a ? Cl 7 F 1 1.55 b ? Cl 7 Cl 1 2.00 b ? Cf 3 Cl 1 2.45 b ? Cm 3 O 2 2.23 b ? Cm 3 O 2 2.12 p ? Cm 3 F 1 2.12 b ? Cm 3 F 1 1.96 p ? Cm 3 Cl 1 2.62 b ? Cm 3 Cl 1 2.44 p ? Cm 4 O 2 2.08 p ? Cm 4 F 1 1.94 p ? Co 2 O 2 1.692 a ? Co 2 O 2 1.685 i 'from transition metal complexes' Co 2 F 1 1.64 b ? Co 2 Cl 1 2.033 a ? Co 2 Cl 1 2.01 b ? Co 3 O 2 1.637 i 'from transition metal complexes' Co 3 O 2 1.70 b ? Co 3 F 1 1.62 b ? Co 3 Cl 1 2.05 b ? Co 3 C 2 1.634 b ? Co 9 O 2 1.655 o ? Co 9 Br 1 2.18 b ? Co 9 I 1 2.37 b ? Co 9 S 2 2.06 b ? Co 9 Se 2 2.24 b ? Co 9 Te 2 2.46 b ? Co 9 N 3 1.84 b ? Co 9 P 3 2.21 b ? Co 9 As 3 2.28 b ? Co 9 H 1 1.44 b ? Cr 2 O 2 1.73 b ? Cr 2 F 1 1.67 b ? Cr 2 Cl 1 2.09 b ? Cr 3 O 2 1.724 a ? Cr 3 O 2 1.708 w 'from transition metal complexes' Cr 3 F 1 1.657 a ? Cr 3 F 1 1.64 b ? Cr 3 Cl 1 2.08 b ? Cr 5 O 2 1.76 w 'from transition metal complexes' Cr 6 O 2 1.794 a ? Cr 6 F 1 1.74 b ? Cr 6 Cl 1 2.12 b ? Cr 9 O 2 1.79 o ? Cr 9 O 2 1.724 w 'from transition metal complexes' Cr 9 Br 1 2.26 b ? Cr 9 I 1 2.45 b ? Cr 9 S 2 2.18 b ? Cr 9 Se 2 2.29 b ? Cr 9 Te 2 2.52 b ? Cr 9 N 3 1.85 b ? Cr 9 P 3 2.27 b ? Cr 9 As 3 2.34 b ? Cr 9 H 1 1.52 b ? Cs 1 O 2 2.417 a ? Cs 1 O 2 2.2862 c '7 A cut off' Cs 1 S 2 2.89 b ? Cs 1 S 2 2.5253 c '7 A cut off' Cs 1 Se 2 2.98 b ? Cs 1 Se 2 2.6424 c '7 A cut off' Cs 1 Te 2 3.16 b ? Cs 1 Te 2 2.7647 c '8 A cut off' Cs 1 F 1 2.33 b ? Cs 1 F 1 2.1980 c '7 A cut off' Cs 1 Cl 1 2.791 a ? Cs 1 Cl 1 2.4715 c '7 A cut off' Cs 1 Br 1 2.95 b ? Cs 1 Br 1 2.5035 c '7 A cut off' Cs 1 I 1 3.18 b ? Cs 1 I 1 2.6926 c '8 A cut off' Cs 1 N 3 2.53 b ? Cs 1 P 3 2.93 b ? Cs 1 As 3 3.04 b ? Cs 1 H 1 2.44 b ? Cu 1 O 2 1.504 l 'from transition metal complexes' Cu 1 S 2 1.898 a ? Cu 1 S 2 1.811 l 'from transition metal complexes' Cu 1 Se 2 1.900 l 'from transition metal complexes' Cu 1 F 1 1.6 b ? Cu 1 Cl 1 1.858 l 'from transition metal complexes' Cu 1 I 1 2.108 a ? Cu 1 I 1 2.155 l 'from transition metal complexes' Cu 1 N 3 1.520 l '3 coordinate N' Cu 1 N 3 1.480 l '2 coordinate N' Cu 1 N 3 1.630 l '4 coordinate N' Cu 1 P 3 1.774 l 'from transition metal complexes' Cu 1 As 3 1,856 l 'from transition metal complexes' Cu 1 C 4 1.446 l 'from transition metal complexes' Cu 2 O 2 1.679 a ? Cu 2 O 2 1.649 j 'from transition metal complexes' Cu 2 O 2 1.655 l 'from transition metal complexes' Cu 2 S 2 2.054 a ? Cu 2 S 2 2.060 j 'from transition metal complexes' Cu 2 S 2 2.024 l 'from transition metal complexes' Cu 2 S 2 1.86 b ? Cu 2 Se 2 2.02 b ? Cu 2 Se 2 2.124 l ? Cu 2 Te 2 2.27 b ? Cu 2 F 1 1.594 a ? Cu 2 Cl 1 2.00 b ? Cu 2 Br 1 1.99 b ? Cu 2 Br 1 2.134 l 'from transition metal complexes' Cu 2 I 1 2.16 b ? Cu 2 I 1 2.36 l 'from transition metal complexes' Cu 2 N 3 1.751 j 'from transition metal complexes' Cu 2 N 3 1.713 l 'from transition metal complexes' Cu 2 N 3 1.61 b ? Cu 2 N 3 1.709 l '2 coordinate N' Cu 2 N 3 1.704 l '3 coordinate N' Cu 2 N 3 1.763 l '4 coordinate N' Cu 2 P 3 1.97 b ? Cu 2 P 3 2.05 l 'from transition metal complexes' Cu 2 As 3 2.08 b ? Cu 2 C 4 1.72 l 'from transition metal complexes' Cu 2 H 1 1.21 b ? Cu 3 O 2 1.735 t ? Cu 3 Cl 1 2.078 l 'from transition metal complexes' Cu 3 N 3 1.768 l 'from transition metal complexes' Cu 3 N 3 1.753 t ? Cu 3 C 4 1.84 l 'from transition metal complexes' Dy 2 O 2 1.90 e unchecked Dy 3 O 2 2.001 a ? Dy 3 F 1 1.922 b ? Dy 3 F 1 1.89 p ? Dy 3 Cl 1 2.41 b ? Dy 3 Cl 1 2.38 p ? Dy 3 Br 1 2.53 p ? Dy 3 I 1 2.76 p ? Dy 9 Br 1 2.56 b ? Dy 9 I 1 2.77 b ? Dy 9 S 2 2.47 b ? Dy 9 Se 2 2.61 b ? Dy 9 Te 2 2.80 b ? Dy 9 N 3 2.18 b ? Dy 9 P 3 2.57 b ? Dy 9 As 3 2.64 b ? Dy 9 H 1 1.89 b ? Er 3 O 2 1.988 a ? Er 3 O 2 2.010 b ? Er 3 F 1 1.904 a ? Er 3 F 1 1.87 p ? Er 3 Cl 1 2.39 b ? Er 3 Cl 1 2.36 p ? Er 3 Br 1 2.51 p ? Er 3 I 1 2.75 p ? Er 9 Br 1 2.54 b ? Er 9 I 1 2.75 b ? Er 9 S 2 2.46 b ? Er 9 Se 2 2.59 b ? Er 9 Te 2 2.78 b ? Er 9 N 3 2.16 b ? Er 9 P 3 2.55 b ? Er 9 As 3 2.63 b ? Er 9 H 1 1.86 b ? Es 3 O 2 2.08 p ? Eu 2 S 2 2.584 a ? Eu 2 F 1 2.04 b ? Eu 2 Cl 1 2.53 b ? Eu 3 O 2 2.074 a ? Eu 3 F 1 1.961 b ? Eu 3 F 1 1.93 p ? Eu 3 Cl 1 2.42 p ? Eu 3 Br 1 2.57 p ? Eu 3 I 1 2.79 p ? Eu 9 Br 1 2.61 b ? Eu 9 I 1 2.83 b ? Eu 9 S 2 2.53 b ? Eu 9 Se 2 2.66 b ? Eu 9 Te 2 2.85 b ? Eu 9 N 3 2.24 b ? Eu 9 P 3 2.62 b ? Eu 9 As 3 2.70 b ? Eu 9 H 1 1.95 b ? Fe 2 O 2 1.734 a ? Fe 2 O 2 1.713 h ? Fe 2 O 2 1.700 j ? Fe 2 S 2 2.125 j 'from transition metal complexes' Fe 2 F 1 1.65 b ? Fe 2 Cl 1 2.06 b ? Fe 2 I 1 2.47 e ? Fe 2 N 3 1.769 j 'from transition metal complexes' Fe 3 O 2 1.759 a ? Fe 3 O 2 1.751 h 'from transition metal complexes' Fe 3 O 2 1.765 j 'from transition metal complexes' Fe 3 S 2 2.149 a ? Fe 3 S 2 2.134 j ? Fe 3 F 1 1.679 a ? Fe 3 Cl 1 2.09 b ? Fe 3 N 3 1.815 j 'from transition metal complexes' Fe 3 C 2 1.689 a ? Fe 9 O 2 1.74 o ? Fe 9 Br 1 2.26 b ? Fe 9 I 1 2.47 b ? Fe 9 S 2 2.16 b ? Fe 9 Se 2 2.28 b ? Fe 9 Te 2 2.53 b ? Fe 9 N 3 1.86 b ? Fe 9 P 3 2.27 b ? Fe 9 As 3 2.35 b ? Fe 9 H 1 1.53 b ? Ga 3 O 2 1.730 a ? Ga 3 S 2 2.163 a ? Ga 3 F 1 1.62 b ? Ga 3 Cl 1 2.07 b ? Ga 3 Br 1 2.20 e ? Ga 9 Br 1 2.24 b ? Ga 9 I 1 2.45 b ? Ga 9 S 2 2.17 b ? Ga 9 Se 2 2.30 b ? Ga 9 Te 2 2.54 b ? Ga 9 N 3 1.84 b ? Ga 9 P 3 2.26 b ? Ga 9 As 3 2.34 b ? Ga 9 H 1 1.51 b ? Gd 3 O 2 2.065 b ? Gd 3 F 1 1.95 b ? Gd 3 F 1 1.92 p ? Gd 3 Cl 1 2.445 b ? Gd 3 Cl 1 2.41 p ? Gd 3 Br 1 2.56 p ? Gd 3 I 1 2.78 p ? Gd 9 Br 1 2.60 b ? Gd 9 I 1 2.82 b ? Gd 9 S 2 2.53 b ? Gd 9 Se 2 2.65 b ? Gd 9 Te 2 2.84 b ? Gd 9 N 3 2.22 b ? Gd 9 P 3 2.61 b ? Gd 9 As 3 2.68 b ? Gd 9 H 1 1.93 b ? Ge 4 O 2 1.748 a ? Ge 4 S 2 2.217 a ? Ge 4 F 1 1.66 b ? Ge 4 Cl 1 2.14 b ? Ge 9 Br 1 2.30 b ? Ge 9 I 1 2.50 b ? Ge 9 S 2 2.23 b ? Ge 9 Se 2 2.35 b ? Ge 9 Te 2 2.56 b ? Ge 9 N 3 1.88 b ? Ge 9 P 3 2.32 b ? Ge 9 As 3 2.43 b ? Ge 9 H 1 1.55 b ? H 1 O 2 0.569 e '1.05