The material structure described by Ta2Si2SO12 crystallizes in the monoclinic Cc space group. There are two inequivalent Ta sites. In the first Ta site, Ta(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 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. In the second Ta site, Ta(2) 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 distorted 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(1), one O(10), one O(4), and one O(7) atom to form SiO4 tetrahedra that share corners with two equivalent Ta(1)O6 octahedra and corners with two equivalent Ta(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-31°. In the second Si site, Si(2) is bonded to one O(12), one O(3), one O(5), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent Ta(1)O6 octahedra and corners with two equivalent Ta(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-27°. S(1) is bonded to one O(11), one O(2), one O(6), and one O(9) atom to form SO4 tetrahedra that share corners with two equivalent Ta(1)O6 octahedra and corners with two equivalent Ta(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-29°. There are twelve inequivalent O sites. In the first O site, O(7) is bonded in a bent 150 degrees geometry to one Ta(1) and one Si(1) atom. In the second O site, O(8) is bonded in a bent 150 degrees geometry to one Ta(1) and one Si(2) atom. In the third O site, O(9) is bonded in a bent 150 degrees geometry to one Ta(1) and one S(1) atom. In the fourth O site, O(10) is bonded in a bent 150 degrees geometry to one Ta(2) and one Si(1) atom. In the fifth O site, O(11) is bonded in a bent 150 degrees geometry to one Ta(2) and one S(1) atom. In the sixth O site, O(12) is bonded in a bent 150 degrees geometry to one Ta(2) and one Si(2) atom. In the seventh O site, O(1) is bonded in a bent 150 degrees geometry to one Ta(1) and one Si(1) atom. In the eighth O site, O(2) is bonded in a bent 150 degrees geometry to one Ta(1) and one S(1) atom. In the ninth O site, O(3) is bonded in a bent 150 degrees geometry to one Ta(1) and one Si(2) atom. In the tenth O site, O(4) is bonded in a bent 150 degrees geometry to one Ta(2) and one Si(1) atom. In the eleventh O site, O(5) is bonded in a linear geometry to one Ta(2) and one Si(2) atom. In the twelfth O site, O(6) is bonded in a bent 150 degrees geometry to one Ta(2) and one S(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ta2Si2SO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.876
_cell_length_b   8.880
_cell_length_c   9.158
_cell_angle_alpha   61.694
_cell_angle_beta   61.015
_cell_angle_gamma   60.018
_symmetry_Int_Tables_number   1
_cell_volume   520.660
_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
  O  O0  1  0.854  0.723  0.921  1.0
  O  O1  1  0.727  0.492  0.909  1.0
  O  O2  1  0.501  0.855  0.921  1.0
  O  O3  1  0.222  0.355  0.421  1.0
  O  O4  1  0.372  0.992  0.409  1.0
  O  O5  1  0.002  0.223  0.421  1.0
  O  O6  1  0.144  0.276  0.078  1.0
  O  O7  1  0.287  0.490  0.078  1.0
  O  O8  1  0.513  0.122  0.094  1.0
  O  O9  1  0.771  0.622  0.594  1.0
  O  O10  1  0.644  0.990  0.578  1.0
  O  O11  1  0.002  0.776  0.578  1.0
  O  O12  1  0.784  0.435  0.212  1.0
  O  O13  1  0.428  0.571  0.214  1.0
  O  O14  1  0.559  0.798  0.229  1.0
  O  O15  1  0.914  0.298  0.729  1.0
  O  O16  1  0.286  0.071  0.714  1.0
  O  O17  1  0.069  0.935  0.712  1.0
  O  O18  1  0.215  0.576  0.777  1.0
  O  O19  1  0.589  0.430  0.779  1.0
  O  O20  1  0.444  0.208  0.786  1.0
  O  O21  1  0.062  0.708  0.286  1.0
  O  O22  1  0.703  0.930  0.279  1.0
  O  O23  1  0.932  0.076  0.277  1.0
  S  S24  1  0.746  0.467  0.751  1.0
  S  S25  1  0.536  0.967  0.251  1.0
  Si  Si26  1  0.030  0.757  0.751  1.0
  Si  Si27  1  0.468  0.033  0.750  1.0
  Si  Si28  1  0.249  0.533  0.250  1.0
  Si  Si29  1  0.961  0.257  0.251  1.0
  Ta  Ta30  1  0.637  0.651  0.074  1.0
  Ta  Ta31  1  0.139  0.151  0.574  1.0
  Ta  Ta32  1  0.338  0.367  0.926  1.0
  Ta  Ta33  1  0.870  0.867  0.426  1.0
[/CIF]
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The material structure described by Ta2Si2SO12 crystallizes in the monoclinic Cc space group. There are two inequivalent Ta sites. In the first Ta site, Ta(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 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. In the second Ta site, Ta(2) 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 distorted 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(1), one O(10), one O(4), and one O(7) atom to form SiO4 tetrahedra that share corners with two equivalent Ta(1)O6 octahedra and corners with two equivalent Ta(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-31°. In the second Si site, Si(2) is bonded to one O(12), one O(3), one O(5), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent Ta(1)O6 octahedra and corners with two equivalent Ta(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-27°. S(1) is bonded to one O(11), one O(2), one O(6), and one O(9) atom to form SO4 tetrahedra that share corners with two equivalent Ta(1)O6 octahedra and corners with two equivalent Ta(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-29°. There are twelve inequivalent O sites. In the first O site, O(7) is bonded in a bent 150 degrees geometry to one Ta(1) and one Si(1) atom. In the second O site, O(8) is bonded in a bent 150 degrees geometry to one Ta(1) and one Si(2) atom. In the third O site, O(9) is bonded in a bent 150 degrees geometry to one Ta(1) and one S(1) atom. In the fourth O site, O(10) is bonded in a bent 150 degrees geometry to one Ta(2) and one Si(1) atom. In the fifth O site, O(11) is bonded in a bent 150 degrees geometry to one Ta(2) and one S(1) atom. In the sixth O site, O(12) is bonded in a bent 150 degrees geometry to one Ta(2) and one Si(2) atom. In the seventh O site, O(1) is bonded in a bent 150 degrees geometry to one Ta(1) and one Si(1) atom. In the eighth O site, O(2) is bonded in a bent 150 degrees geometry to one Ta(1) and one S(1) atom. In the ninth O site, O(3) is bonded in a bent 150 degrees geometry to one Ta(1) and one Si(2) atom. In the tenth O site, O(4) is bonded in a bent 150 degrees geometry to one Ta(2) and one Si(1) atom. In the eleventh O site, O(5) is bonded in a linear geometry to one Ta(2) and one Si(2) atom. In the twelfth O site, O(6) is bonded in a bent 150 degrees geometry to one Ta(2) and one S(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ta2Si2SO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.876
_cell_length_b   8.880
_cell_length_c   9.158
_cell_angle_alpha   61.694
_cell_angle_beta   61.015
_cell_angle_gamma   60.018
_symmetry_Int_Tables_number   1
_cell_volume   520.660
_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
  O  O0  1  0.854  0.723  0.921  1.0
  O  O1  1  0.727  0.492  0.909  1.0
  O  O2  1  0.501  0.855  0.921  1.0
  O  O3  1  0.222  0.355  0.421  1.0
  O  O4  1  0.372  0.992  0.409  1.0
  O  O5  1  0.002  0.223  0.421  1.0
  O  O6  1  0.144  0.276  0.078  1.0
  O  O7  1  0.287  0.490  0.078  1.0
  O  O8  1  0.513  0.122  0.094  1.0
  O  O9  1  0.771  0.622  0.594  1.0
  O  O10  1  0.644  0.990  0.578  1.0
  O  O11  1  0.002  0.776  0.578  1.0
  O  O12  1  0.784  0.435  0.212  1.0
  O  O13  1  0.428  0.571  0.214  1.0
  O  O14  1  0.559  0.798  0.229  1.0
  O  O15  1  0.914  0.298  0.729  1.0
  O  O16  1  0.286  0.071  0.714  1.0
  O  O17  1  0.069  0.935  0.712  1.0
  O  O18  1  0.215  0.576  0.777  1.0
  O  O19  1  0.589  0.430  0.779  1.0
  O  O20  1  0.444  0.208  0.786  1.0
  O  O21  1  0.062  0.708  0.286  1.0
  O  O22  1  0.703  0.930  0.279  1.0
  O  O23  1  0.932  0.076  0.277  1.0
  S  S24  1  0.746  0.467  0.751  1.0
  S  S25  1  0.536  0.967  0.251  1.0
  Si  Si26  1  0.030  0.757  0.751  1.0
  Si  Si27  1  0.468  0.033  0.750  1.0
  Si  Si28  1  0.249  0.533  0.250  1.0
  Si  Si29  1  0.961  0.257  0.251  1.0
  Ta  Ta30  1  0.637  0.651  0.074  1.0
  Ta  Ta31  1  0.139  0.151  0.574  1.0
  Ta  Ta32  1  0.338  0.367  0.926  1.0
  Ta  Ta33  1  0.870  0.867  0.426  1.0
[/CIF]
.