The compound described by Na3CaTaSi2SO12 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic Cc space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 7-coordinate geometry to one O(1), one O(11), one O(3), one O(7), one O(9), and two equivalent O(5) atoms. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to one O(10), one O(12), one O(2), one O(7), and one O(8) atom. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(12), one O(7), one O(8), and one O(9) atom. Ca(1) is bonded to one O(1), one O(2), one O(3), one O(7), one O(8), and one O(9) atom to form CaO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent S(1)O4 tetrahedra. Ta(1) is bonded to one O(10), one O(11), one O(12), one O(4), one O(5), and one O(6) atom to form TaO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent S(1)O4 tetrahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(11), one O(2), one O(5), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent Ca(1)O6 octahedra and corners with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-39°. In the second Si site, Si(2) is bonded to one O(12), one O(3), one O(4), and one O(7) atom to form SiO4 tetrahedra that share corners with two equivalent Ca(1)O6 octahedra and corners with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-38°. S(1) is bonded to one O(1), one O(10), one O(6), and one O(9) atom to form SO4 tetrahedra that share corners with two equivalent Ca(1)O6 octahedra and corners with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-44°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Ca(1), and one S(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(2), one Ca(1), and one Si(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Na(1), one Ca(1), and one Si(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ta(1) and one Si(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to two equivalent Na(1), one Ta(1), and one Si(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Ta(1) and one S(1) atom. In the seventh O site, O(7) is bonded to one Na(1), one Na(2), one Na(3), one Ca(1), and one Si(2) atom to form distorted face-sharing ONa3CaSi trigonal bipyramids. In the eighth O site, O(8) is bonded to one Na(2), one Na(3), one Ca(1), and one Si(1) atom to form distorted face-sharing ONa2CaSi trigonal pyramids. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Na(1), one Na(3), one Ca(1), and one S(1) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), one Na(3), one Ta(1), and one S(1) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Na(1), one Na(3), one Ta(1), and one Si(1) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), one Ta(1), and one Si(2) atom. is represented by the CIF card [CIF]
data_Na3CaTaSi2SO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.214
_cell_length_b   9.257
_cell_length_c   9.257
_cell_angle_alpha   60.159
_cell_angle_beta   60.309
_cell_angle_gamma   60.309
_symmetry_Int_Tables_number   1
_cell_volume   561.561
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ca  Ca0  1  0.055  0.655  0.651  1.0
  Ca  Ca1  1  0.555  0.151  0.155  1.0
  Na  Na2  1  0.771  0.764  0.062  1.0
  Na  Na3  1  0.726  0.373  0.791  1.0
  Na  Na4  1  0.271  0.562  0.264  1.0
  Na  Na5  1  0.226  0.291  0.873  1.0
  Na  Na6  1  0.482  0.477  0.529  1.0
  Na  Na7  1  0.982  0.029  0.977  1.0
  O  O8  1  0.917  0.705  0.469  1.0
  O  O9  1  0.934  0.476  0.889  1.0
  O  O10  1  0.916  0.888  0.708  1.0
  O  O11  1  0.434  0.389  0.976  1.0
  O  O12  1  0.417  0.969  0.205  1.0
  O  O13  1  0.416  0.208  0.388  1.0
  O  O14  1  0.069  0.281  0.509  1.0
  O  O15  1  0.086  0.497  0.148  1.0
  O  O16  1  0.098  0.126  0.271  1.0
  O  O17  1  0.586  0.648  0.997  1.0
  O  O18  1  0.569  0.009  0.781  1.0
  O  O19  1  0.598  0.771  0.626  1.0
  O  O20  1  0.237  0.405  0.581  1.0
  O  O21  1  0.243  0.583  0.775  1.0
  O  O22  1  0.221  0.799  0.366  1.0
  O  O23  1  0.743  0.275  0.083  1.0
  O  O24  1  0.737  0.081  0.905  1.0
  O  O25  1  0.721  0.866  0.299  1.0
  O  O26  1  0.751  0.562  0.474  1.0
  O  O27  1  0.772  0.455  0.227  1.0
  O  O28  1  0.767  0.236  0.559  1.0
  O  O29  1  0.272  0.727  0.955  1.0
  O  O30  1  0.251  0.974  0.062  1.0
  O  O31  1  0.267  0.059  0.736  1.0
  S  S32  1  0.750  0.733  0.464  1.0
  S  S33  1  0.250  0.964  0.233  1.0
  Si  Si34  1  0.760  0.453  0.051  1.0
  Si  Si35  1  0.752  0.054  0.739  1.0
  Si  Si36  1  0.260  0.551  0.953  1.0
  Si  Si37  1  0.252  0.239  0.554  1.0
  Ta  Ta38  1  0.941  0.352  0.358  1.0
  Ta  Ta39  1  0.441  0.858  0.852  1.0
[/CIF]
.
The compound described by Na3CaTaSi2SO12 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic Cc space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 7-coordinate geometry to one O(1), one O(11), one O(3), one O(7), one O(9), and two equivalent O(5) atoms. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to one O(10), one O(12), one O(2), one O(7), and one O(8) atom. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(12), one O(7), one O(8), and one O(9) atom. Ca(1) is bonded to one O(1), one O(2), one O(3), one O(7), one O(8), and one O(9) atom to form CaO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent S(1)O4 tetrahedra. Ta(1) is bonded to one O(10), one O(11), one O(12), one O(4), one O(5), and one O(6) atom to form TaO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent S(1)O4 tetrahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(11), one O(2), one O(5), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent Ca(1)O6 octahedra and corners with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-39°. In the second Si site, Si(2) is bonded to one O(12), one O(3), one O(4), and one O(7) atom to form SiO4 tetrahedra that share corners with two equivalent Ca(1)O6 octahedra and corners with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-38°. S(1) is bonded to one O(1), one O(10), one O(6), and one O(9) atom to form SO4 tetrahedra that share corners with two equivalent Ca(1)O6 octahedra and corners with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-44°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Ca(1), and one S(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(2), one Ca(1), and one Si(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Na(1), one Ca(1), and one Si(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ta(1) and one Si(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to two equivalent Na(1), one Ta(1), and one Si(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Ta(1) and one S(1) atom. In the seventh O site, O(7) is bonded to one Na(1), one Na(2), one Na(3), one Ca(1), and one Si(2) atom to form distorted face-sharing ONa3CaSi trigonal bipyramids. In the eighth O site, O(8) is bonded to one Na(2), one Na(3), one Ca(1), and one Si(1) atom to form distorted face-sharing ONa2CaSi trigonal pyramids. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Na(1), one Na(3), one Ca(1), and one S(1) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), one Na(3), one Ta(1), and one S(1) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Na(1), one Na(3), one Ta(1), and one Si(1) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), one Ta(1), and one Si(2) atom. is represented by the CIF card [CIF]
data_Na3CaTaSi2SO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.214
_cell_length_b   9.257
_cell_length_c   9.257
_cell_angle_alpha   60.159
_cell_angle_beta   60.309
_cell_angle_gamma   60.309
_symmetry_Int_Tables_number   1
_cell_volume   561.561
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ca  Ca0  1  0.055  0.655  0.651  1.0
  Ca  Ca1  1  0.555  0.151  0.155  1.0
  Na  Na2  1  0.771  0.764  0.062  1.0
  Na  Na3  1  0.726  0.373  0.791  1.0
  Na  Na4  1  0.271  0.562  0.264  1.0
  Na  Na5  1  0.226  0.291  0.873  1.0
  Na  Na6  1  0.482  0.477  0.529  1.0
  Na  Na7  1  0.982  0.029  0.977  1.0
  O  O8  1  0.917  0.705  0.469  1.0
  O  O9  1  0.934  0.476  0.889  1.0
  O  O10  1  0.916  0.888  0.708  1.0
  O  O11  1  0.434  0.389  0.976  1.0
  O  O12  1  0.417  0.969  0.205  1.0
  O  O13  1  0.416  0.208  0.388  1.0
  O  O14  1  0.069  0.281  0.509  1.0
  O  O15  1  0.086  0.497  0.148  1.0
  O  O16  1  0.098  0.126  0.271  1.0
  O  O17  1  0.586  0.648  0.997  1.0
  O  O18  1  0.569  0.009  0.781  1.0
  O  O19  1  0.598  0.771  0.626  1.0
  O  O20  1  0.237  0.405  0.581  1.0
  O  O21  1  0.243  0.583  0.775  1.0
  O  O22  1  0.221  0.799  0.366  1.0
  O  O23  1  0.743  0.275  0.083  1.0
  O  O24  1  0.737  0.081  0.905  1.0
  O  O25  1  0.721  0.866  0.299  1.0
  O  O26  1  0.751  0.562  0.474  1.0
  O  O27  1  0.772  0.455  0.227  1.0
  O  O28  1  0.767  0.236  0.559  1.0
  O  O29  1  0.272  0.727  0.955  1.0
  O  O30  1  0.251  0.974  0.062  1.0
  O  O31  1  0.267  0.059  0.736  1.0
  S  S32  1  0.750  0.733  0.464  1.0
  S  S33  1  0.250  0.964  0.233  1.0
  Si  Si34  1  0.760  0.453  0.051  1.0
  Si  Si35  1  0.752  0.054  0.739  1.0
  Si  Si36  1  0.260  0.551  0.953  1.0
  Si  Si37  1  0.252  0.239  0.554  1.0
  Ta  Ta38  1  0.941  0.352  0.358  1.0
  Ta  Ta39  1  0.441  0.858  0.852  1.0
[/CIF]
.