-    Calcium Thiosulfate     -    Ca(SO3)36H2O

Theoretical atomic positions and lattice parameters at experimental volum from Acta crystallographic, Section C, Crystal Structure Communications, 2004, 60 

Crystal Structure 


Because of the translational symmetry all the calculations are performed in the primitive unit cell and not in the conventional unit cell. The following information regarding the structure is given with respect to this primitive unit cell, which sometimes can take an unintuitive shape.

Symmetry (experimental): 

Space group:  P-1 
Lattice parameters (Å):       
Angles (°):       

Symmetry (theoretical): 

Space group:  P-1 
Lattice parameters (Å):  5.8585  7.7606  10.7239 
Angles (°):  73.56  80.84  89.64 

Cell contents: 

Number of atoms:  48 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Ca:  0.5910  0.8747  0.2646 
S:  0.1451  0.3795  0.1529 
S:  0.0647  0.1804  0.3235 
O:  0.8827  0.0619  0.3107 
O:  0.9788  0.2685  0.4271 
O:  0.2756  0.0824  0.3529 
O:  0.4903  0.7630  0.5066 
O:  0.2782  0.8736  0.1398 
O:  0.9315  0.7008  0.3340 
O:  0.4525  0.5652  0.3171 
O:  0.6295  0.1913  0.0972 
O:  0.7971  0.8473  0.0610 
H:  0.5660  0.8301  0.5567 
H:  0.3198  0.7681  0.5318 
H:  0.3125  0.8191  0.0654 
H:  0.1379  0.8101  0.2010 
H:  0.9388  0.5715  0.3446 
H:  0.9612  0.7192  0.4181 
H:  0.3639  0.5231  0.2599 
H:  0.4736  0.4557  0.3888 
H:  0.7567  0.2537  0.1187 
H:  0.4868  0.2580  0.1128 
H:  0.8230  0.7423  0.0279 
H:  0.7875  0.9477  0.9796 
Ca:  0.4090  0.1253  0.7354 
S:  0.8549  0.6205  0.8471 
S:  0.9353  0.8196  0.6765 
O:  0.1173  0.9381  0.6893 
O:  0.0212  0.7315  0.5729 
O:  0.7244  0.9176  0.6471 
O:  0.5097  0.2370  0.4934 
O:  0.7218  0.1264  0.8602 
O:  0.0685  0.2992  0.6660 
O:  0.5475  0.4348  0.6829 
O:  0.3705  0.8087  0.9028 
O:  0.2029  0.1527  0.9390 
H:  0.4340  0.1699  0.4433 
H:  0.6802  0.2319  0.4682 
H:  0.6875  0.1809  0.9346 
H:  0.8621  0.1899  0.7990 
H:  0.0612  0.4285  0.6554 
H:  0.0388  0.2808  0.5819 
H:  0.6361  0.4769  0.7401 
H:  0.5264  0.5443  0.6112 
H:  0.2433  0.7463  0.8813 
H:  0.5132  0.7420  0.8872 
H:  0.1770  0.2577  0.9721 
H:  0.2125  0.0523  0.0204 
Atom type 

We have listed here the reduced coordinates of all the atoms in the primitive unit cell.
It is enough to know only the position of the atoms from the assymetrical unit cell and then use the symmetry to build the whole crystal structure.

Visualization of the crystal structure: 

Size:

Nx:  Ny:  Nz: 
You can define the size of the supercell to be displayed in the jmol panel as integer translations along the three crys­tallo­gra­phic axis.
Please note that the structure is represented using the pri­mi­tive cell, and not the conventional one.
   

Dielectric Properties 


We define:

  • The Born effective charges, also called dynamical charges, are tensors that correspond to the energy derivative with respect to atomic displacements and electric fields or, equivalently, to the change in atomic force due to an electric field: The sum of the Born effective charges of all nuclei in one cell must vanish, element by element, along each of the three directions of the space.
  • The dielectric tensors are the energy derivative with respect to two electric fields. They also relate the induced polarization to the external electric field.

Born effective charges (Z): 

Ca: 2.4518 0.0920 0.0628 
0.1072 2.5016 0.0637 
0.0328 -0.0477 2.3033 
Eig. Value: 2.3860 2.5840 2.2866 
S: -0.9956 -0.0838 0.0727 
-0.1086 -0.8811 0.1347 
0.1022 0.2167 -1.4060 
Eig. Value: -0.9953 -0.8023 -1.4852 
S: 2.8161 -0.0553 -0.2994 
0.1212 2.8033 -0.3840 
-0.2022 -0.4797 3.7151 
Eig. Value: 2.7864 2.6074 3.9407 
O: -1.7248 -0.7840 0.0275 
-0.8538 -1.5625 0.1003 
0.0925 0.1920 -1.0540 
Eig. Value: -2.4809 -0.8014 -1.0590 
O: -1.1705 0.1874 0.3925 
0.1484 -1.3353 -0.5456 
0.3662 -0.6832 -2.1947 
Eig. Value: -1.0659 -1.0025 -2.6320 
O: -1.9148 0.5082 -0.4123 
0.5056 -1.2514 0.2197 
-0.5624 0.3298 -1.3231 
Eig. Value: -2.4634 -0.9763 -1.0498 
O: -1.5245 -0.1270 -0.2075 
-0.0217 -1.0027 0.1880 
-0.0531 0.1344 -1.2444 
Eig. Value: -1.5759 -0.8966 -1.2990 
O: -1.0326 0.0513 0.0987 
0.0908 -1.1320 0.0745 
0.1249 0.0418 -1.5625 
Eig. Value: -0.9688 -1.1690 -1.5893 
O: -0.9663 -0.0315 0.1181 
-0.0353 -1.0820 -0.2035 
0.0634 -0.2080 -1.2551 
Eig. Value: -1.0295 -0.8743 -1.3995 
O: -1.1049 -0.1254 -0.2859 
-0.1632 -1.2715 0.0519 
-0.2071 0.0959 -1.1006 
Eig. Value: -1.3859 -1.2863 -0.8049 
O: -1.5580 0.2093 0.0771 
0.1356 -0.8347 -0.1111 
0.1124 -0.1353 -1.0774 
Eig. Value: -1.6237 -0.7626 -1.0837 
O: -0.8977 0.0775 -0.0629 
0.1275 -1.2716 0.1041 
-0.0083 -0.2032 -1.3259 
Eig. Value: -0.8667 -1.2720 -1.3566 
H: 0.8942 0.4301 0.4023 
0.2281 0.4502 0.0523 
0.3944 0.2124 0.5838 
Eig. Value: 1.3075 0.2396 0.3812 
H: 1.2187 -0.0627 -0.1864 
-0.1189 0.3294 -0.0365 
-0.3778 -0.0638 0.4212 
Eig. Value: 1.3136 0.2527 0.4030 
H: 0.3590 -0.0633 -0.0743 
-0.0772 0.5709 0.3427 
-0.0617 0.3186 1.0001 
Eig. Value: 0.3338 0.4060 1.1902 
H: 0.6218 0.0856 -0.3706 
0.0612 0.4382 -0.1471 
-0.4126 -0.1974 0.8928 
Eig. Value: 0.3219 0.4160 1.2148 
H: 0.4259 -0.0695 -0.0421 
-0.0492 0.7226 0.0855 
-0.0570 0.1025 0.3217 
Eig. Value: 0.4217 0.7578 0.2906 
H: 0.3631 0.0806 0.0921 
0.1055 0.5543 0.3700 
0.2367 0.4006 1.0890 
Eig. Value: 0.3247 0.3540 1.3275 
H: 0.6151 0.2631 0.2825 
0.3248 0.5620 0.2805 
0.1840 0.1371 0.4081 
Eig. Value: 1.0390 0.2936 0.2526 
H: 0.4055 -0.1686 0.1633 
-0.1505 0.6794 -0.3560 
0.1408 -0.3169 0.6985 
Eig. Value: 0.3321 1.0958 0.3555 
H: 0.8623 0.2271 0.1369 
0.1595 0.2697 -0.0362 
0.2051 -0.0073 0.4038 
Eig. Value: 0.9646 0.1859 0.3852 
H: 1.1235 -0.4983 -0.1917 
-0.3520 0.3833 0.0413 
-0.3111 0.1306 0.3077 
Eig. Value: 1.3822 0.1796 0.2527 
H: 0.3448 -0.0301 0.0466 
-0.0467 0.5965 0.1827 
0.0393 0.3831 0.6538 
Eig. Value: 0.4001 0.2854 0.9096 
H: 0.3879 -0.1127 0.1601 
-0.1383 0.7636 -0.4721 
0.1585 -0.3530 0.7450 
Eig. Value: 0.3149 0.3658 1.2159 
Ca: 2.4518 0.0920 0.0628 
0.1072 2.5016 0.0637 
0.0328 -0.0477 2.3033 
Eig. Value: 2.3860 2.5840 2.2866 
S: -0.9956 -0.0838 0.0727 
-0.1086 -0.8811 0.1347 
0.1022 0.2167 -1.4060 
Eig. Value: -0.9953 -0.8023 -1.4852 
S: 2.8161 -0.0553 -0.2994 
0.1212 2.8033 -0.3840 
-0.2022 -0.4797 3.7151 
Eig. Value: 2.7864 2.6074 3.9407 
O: -1.7248 -0.7840 0.0275 
-0.8538 -1.5625 0.1003 
0.0925 0.1920 -1.0540 
Eig. Value: -2.4809 -0.8014 -1.0590 
O: -1.1705 0.1874 0.3925 
0.1484 -1.3353 -0.5456 
0.3662 -0.6832 -2.1947 
Eig. Value: -1.0659 -1.0025 -2.6320 
O: -1.9148 0.5082 -0.4123 
0.5056 -1.2514 0.2197 
-0.5624 0.3298 -1.3231 
Eig. Value: -2.4634 -0.9763 -1.0498 
O: -1.5245 -0.1270 -0.2075 
-0.0217 -1.0027 0.1880 
-0.0531 0.1344 -1.2444 
Eig. Value: -1.5759 -0.8966 -1.2990 
O: -1.0326 0.0513 0.0987 
0.0908 -1.1320 0.0745 
0.1249 0.0418 -1.5625 
Eig. Value: -0.9688 -1.1690 -1.5893 
O: -0.9663 -0.0315 0.1181 
-0.0353 -1.0820 -0.2035 
0.0634 -0.2080 -1.2551 
Eig. Value: -1.0295 -0.8743 -1.3995 
O: -1.1049 -0.1254 -0.2859 
-0.1632 -1.2715 0.0519 
-0.2071 0.0959 -1.1006 
Eig. Value: -1.3859 -1.2863 -0.8049 
O: -1.5580 0.2093 0.0771 
0.1356 -0.8347 -0.1111 
0.1124 -0.1353 -1.0774 
Eig. Value: -1.6237 -0.7626 -1.0837 
O: -0.8977 0.0775 -0.0629 
0.1275 -1.2716 0.1041 
-0.0083 -0.2032 -1.3259 
Eig. Value: -0.8667 -1.2720 -1.3566 
H: 0.8942 0.4301 0.4023 
0.2281 0.4502 0.0523 
0.3944 0.2124 0.5838 
Eig. Value: 1.3075 0.2396 0.3812 
H: 1.2187 -0.0627 -0.1864 
-0.1189 0.3294 -0.0365 
-0.3778 -0.0638 0.4212 
Eig. Value: 1.3136 0.2527 0.4030 
H: 0.3590 -0.0633 -0.0743 
-0.0772 0.5709 0.3427 
-0.0617 0.3186 1.0001 
Eig. Value: 0.3338 0.4060 1.1902 
H: 0.6218 0.0856 -0.3706 
0.0612 0.4382 -0.1471 
-0.4126 -0.1974 0.8928 
Eig. Value: 0.3219 0.4160 1.2148 
H: 0.4259 -0.0695 -0.0421 
-0.0492 0.7226 0.0855 
-0.0570 0.1025 0.3217 
Eig. Value: 0.4217 0.7578 0.2906 
H: 0.3631 0.0806 0.0921 
0.1055 0.5543 0.3700 
0.2367 0.4006 1.0890 
Eig. Value: 0.3247 0.3540 1.3275 
H: 0.6151 0.2631 0.2825 
0.3248 0.5620 0.2805 
0.1840 0.1371 0.4081 
Eig. Value: 1.0390 0.2936 0.2526 
H: 0.4055 -0.1686 0.1633 
-0.1505 0.6794 -0.3560 
0.1408 -0.3169 0.6985 
Eig. Value: 0.3321 1.0958 0.3555 
H: 0.8623 0.2271 0.1369 
0.1595 0.2697 -0.0362 
0.2051 -0.0073 0.4038 
Eig. Value: 0.9646 0.1859 0.3852 
H: 1.1235 -0.4983 -0.1917 
-0.3520 0.3833 0.0413 
-0.3111 0.1306 0.3077 
Eig. Value: 1.3822 0.1796 0.2527 
H: 0.3448 -0.0301 0.0466 
-0.0467 0.5965 0.1827 
0.0393 0.3831 0.6538 
Eig. Value: 0.4001 0.2854 0.9096 
H: 0.3879 -0.1127 0.1601 
-0.1383 0.7636 -0.4721 
0.1585 -0.3530 0.7450 
Eig. Value: 0.3149 0.3658 1.2159 
Atom type 

Dielectric tensors: 

 
Ɛ2.5434 0.0193 0.0164 
0.0193 2.4967 0.0000 
0.0164 0.0000 2.6453 
Eig. Value: 2.5479 2.4896 2.6479 
Refractive index (N): 1.5948 0.1388 0.1279 
0.1388 1.5801 0.0000 
0.1279 0.0000 1.6264 
Eig. Value: 1.5962 1.5778 1.6272 
Ɛ00.0000 0.0000 0.0000 
0.0000 0.0000 0.0000 
0.0000 0.0000 0.0000 
Eig. Value: 0.0000 0.0000 0.0000