++++++++++++++++++++++++++++++++++++++++++++++ + + + Program BVC for Bond Valence Calculation + + by Hongwei Ma + + Inst. Chem, CAS + + Oct. 10 2006 + + + ++++++++++++++++++++++++++++++++++++++++++++++ Bond Valence Calculation for Sanderite, Kieserite Starkyite,Pentahydrite,Hexahydrite, and Episomite O of H2O molecules are not included. BVC PARAMETERS =============================================== Mg-O R0=1.693 B= .37 S-O R0=1.624 B= .37 H-O R0= .569 B= .94 Atom(i)-Atom(j) Rij&Ravg Vij&Vi Bondtype =============================================== Sanderite Mg(1)-O(1)#1 2.044(4) .387 1 Mg(1)-O(4)#2 2.096(4) .336 1 Mg(1)-O(5) 2.067(4) .364 1 Mg(1)-O(7)#3 2.023(3) .410 1 Mg(1)-O(1w) 2.116(4) .319 1 Mg(1)-O(2w) 2.099(4) .334 1 Mg(1)-O 2.074000 2.150 0 ----------------------------------------------- Mg(2)-O(2) 2.060(4) .371 1 Mg(2)-O(3)#4 2.058(3) .373 1 Mg(2)-O(6)#5 2.058(3) .373 1 Mg(2)-O(8) 2.049(4) .382 1 Mg(2)-O(3w) 2.101(4) .332 1 Mg(2)-O(4w) 2.109(4) .325 1 Mg(2)-O 2.072000 2.156 0 ----------------------------------------------- S(1)-O(1) 1.475(3) 1.496 2 S(1)-O(2) 1.498(4) 1.406 2 S(1)-O(3) 1.496(4) 1.413 2 S(1)-O(4) 1.493(4) 1.425 2 S(1)-O 1.490000 5.740 0 ----------------------------------------------- S(2)-O(5) 1.509(4) 1.365 2 S(2)-O(6) 1.466(4) 1.533 2 S(2)-O(7) 1.463(3) 1.545 2 S(2)-O(8) 1.473(4) 1.504 2 S(2)-O 1.478000 5.946 0 ----------------------------------------------- O(1)-Mg(1)#6 2.044(4) .387 1 O(1)-S(1) 1.475(3) 1.496 2 O(1)-MgS 1.760000 1.883 0 ----------------------------------------------- O(2)-Mg(2) 2.060(4) .371 1 O(2)-S(1) 1.498(4) 1.406 2 O(2)-MgS 1.779000 1.777 0 ----------------------------------------------- O(3)-Mg(2)#7 2.058(3) .373 1 O(3)-S(1) 1.496(4) 1.413 2 O(3)-MgS 1.777000 1.786 0 ----------------------------------------------- O(4)-Mg(1)#8 2.096(4) .336 1 O(4)-S(1) 1.493(4) 1.425 2 O(4)-MgS 1.794000 1.761 0 ----------------------------------------------- O(5)-Mg(1) 2.067(4) .364 1 O(5)-S(2) 1.509(4) 1.365 2 O(5)-MgS 1.788000 1.728 0 ----------------------------------------------- O(6)-Mg(2)#9 2.058(3) .373 1 O(6)-S(2) 1.466(4) 1.533 2 O(6)-MgS 1.762000 1.906 0 ----------------------------------------------- O(7)-Mg(1)#10 2.023(3) .410 1 O(7)-S(2) 1.463(3) 1.545 2 O(7)-MgS 1.743000 1.955 0 ----------------------------------------------- O(8)-Mg(2) 2.049(4) .382 1 O(8)-S(2) 1.473(4) 1.504 2 O(8)-MgS 1.7610000 1.886 0 ----------------------------------------------- O(1w)-Mg(1) 2.116(46) .319 1 O(1w)-Mg 2.1160000 .319 0 ----------------------------------------------- O(2w)-Mg(1) 2.099(44) .334 1 O(2w)-Mg 2.0990000 .334 0 ----------------------------------------------- O(3w)-Mg(2) 2.101(45) .332 1 O(3w)-Mg 2.1010000 .332 0 ----------------------------------------------- O(4w)-Mg(2) 2.109(43) .325 1 O(4w)-Mg 2.1090000 .325 0 ----------------------------------------------- Kieserite Mg1-O1 2.038 .394 1 Mg1-O1 2.038 .394 1 Mg1-O2 2.068 .363 1 Mg1-O2 2.068 .363 1 Mg1-O3 2.154 .288 1 Mg1-O3 2.154 .288 1 Mg-O 2.087 2.088 0 ----------------------------------------------- S1-O1 1.469 1.520 2 S1-O1 1.469 1.520 2 S1-O2 1.433 1.676 2 S1-O2 1.433 1.676 2 S1-O 1.451 6.392 0 ----------------------------------------------- O1-Mg1 2.038 .394 1 O1-S1 1.469 1.520 2 O1-MgS 1.753 1.914 0 ----------------------------------------------- O2-Mg1 2.068 .363 1 O2-S1 1.433 1.676 2 O2-MgS 1.750 2.039 0 ----------------------------------------------- Starkeyite Mg1-O1 2.083 .349 1 Mg1-O2 2.083 .349 1 Mg1-O5 2.052 .379 1 Mg1-O6 2.087 .345 1 Mg1-O7 2.054 .377 1 Mg1-O8 2.073 .358 1 Mg1-O 2.072 2.156 0 ----------------------------------------------- S1-O1 1.479 1.480 2 S1-O2 1.468 1.524 2 S1-O3 1.478 1.484 2 S1-O4 1.466 1.533 2 S1-O 1.473 6.021 0 ----------------------------------------------- O1-Mg1 2.083 .349 1 O1-S1 1.479 1.480 2 O1-MgS 1.781 1.828 0 ----------------------------------------------- O2-Mg1 2.083 .349 1 O2-S1 1.468 1.524 2 O2-MgS 1.776 1.873 0 ----------------------------------------------- O3-S1 1.478 1.484 2 O3-S 1.478 1.484 0 ----------------------------------------------- O4-S1 1.466 1.533 2 O4-S 1.466 1.533 0 ----------------------------------------------- Pentahydrite Mg1-O1 2.097 .336 1 Mg1-O1 2.097 .336 1 Mg1-O5 2.062 .369 1 Mg1-O5 2.062 .369 1 Mg1-O6 2.051 .380 1 Mg1-O6 2.051 .380 1 Mg1-O 2.070 2.169 0 ----------------------------------------------- Mg2-O2 2.105 .328 1 Mg2-O2 2.105 .328 1 Mg2-O7 2.048 .383 1 Mg2-O7 2.048 .383 1 Mg2-O8 2.042 .389 1 Mg2-O8 2.042 .389 1 Mg2-O 2.065 2.202 0 ----------------------------------------------- S1-O1 1.478 1.484 2 S1-O2 1.477 1.488 2 S1-O3 1.465 1.537 2 S1-O4 1.535 1.272 2 S1-O 1.489 5.780 0 ----------------------------------------------- O1-Mg1 2.097 .336 1 O1-S1 1.477 1.488 2 O1-MgS 1.787 1.823 0 ----------------------------------------------- O2-Mg2 2.105 .328 1 O2-S1 1.477 1.488 2 O2-MgS 1.791 1.816 0 ----------------------------------------------- O3-S1 1.465 1.537 2 O3-S 1.465 1.537 0 ----------------------------------------------- O4-S1 1.535 1.272 2 O4-S 1.535 1.272 0 ----------------------------------------------- Hexahydrite Mg1-O5 2.046 .385 1 Mg1-O5 2.046 .385 1 Mg1-O6 2.044 .387 1 Mg1-O6 2.044 .387 1 Mg1-O7 2.080 .351 1 Mg1-O7 2.080 .351 1 Mg1-O 2.057 2.248 0 ----------------------------------------------- Mg2-O8 2.083 .349 1 Mg2-O8 2.083 .349 1 Mg2-O9 2.054 .377 1 Mg2-O9 2.054 .377 1 Mg2-O10 2.058 .373 1 Mg2-O10 2.058 .373 1 Mg2-O 2.065 2.197 0 ----------------------------------------------- S1-O1 1.476 1.492 2 S1-O2 1.459 1.562 2 S1-O3 1.494 1.421 2 S1-O4 1.476 1.492 2 S1-O 1.476 5.967 0 ----------------------------------------------- O1-S1 1.476 1.492 2 O1-S 1.476 1.492 0 ----------------------------------------------- O2-S1 1.459 1.562 2 O2-S 1.459 1.562 0 ----------------------------------------------- O3-S1 1.494 1.421 2 O3-S 1.494 1.421 0 ----------------------------------------------- O4-S1 1.476 1.492 2 O4-S 1.476 1.492 0 ----------------------------------------------- Epsomite Mg1-O5 2.058 .373 1 Mg1-O6 2.103 .330 1 Mg1-O7 2.052 .379 1 Mg1-O8 2.050 .381 1 Mg1-O9 2.099 .334 1 Mg1-O10 2.057 .374 1 Mg1-O 2.070 2.171 0 ----------------------------------------------- S1-O1 1.462 1.549 2 S1-O2 1.474 1.500 2 S1-O3 1.471 1.512 2 S1-O4 1.485 1.456 2 S1-O 1.473 6.017 0 ----------------------------------------------- O1-S1 1.462 1.549 2 O1-S 1.462 1.549 0 ----------------------------------------------- O2-S1 1.474 1.500 2 O2-S 1.474 1.500 0 ----------------------------------------------- O3-S1 1.471 1.512 2 O3-S 1.471 1.512 0 ----------------------------------------------- O4-S1 1.485 1.456 2 O4-S 1.485 1.456 0 ----------------------------------------------- SYMMETRY CODE =============================================== Symmetry transformations used to generate equivalent atoms: #1 -x+1,y-1/2,-z+1/2 #2 x+1,y,z #3 -x+3/2,-y+1,z-1/2 #4 -x+1/2,-y+1,z+1/2 #5 x-1/2,-y+3/2,-z+1 #6 -x+1,y+1/2,-z+1/2 #7 -x+1/2,-y+1,z-1/2 #8 x-1,y,z #9 x+1/2,-y+3/2,-z+1 #10 -x+3/2,-y+1,z+1/2