The material structure described by Na3TiInSi2SO12 crystallizes in the monoclinic Cc space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), 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 8-coordinate geometry to one O(10), one O(12), one O(4), one O(6), one O(7), one O(8), and two equivalent O(2) atoms. 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. Ti(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 distorted TiO6 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(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 InO6 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(6), and one O(9) atom to form SiO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-40°. In the second Si site, Si(2) 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 Ti(1)O6 octahedra and corners with two equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-39°. S(1) is bonded to one O(12), one O(3), one O(4), and one O(7) atom to form SO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-35°. 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 In(1), and one Si(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Na(2), one In(1), and one Si(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Na(1), one In(1), and one S(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(2), one Ti(1), and one S(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to two equivalent Na(1), one Ti(1), and one Si(2) atom. In the sixth O site, O(6) is bonded in a distorted linear geometry to one Na(2), one Ti(1), and one Si(1) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one In(1), and one S(1) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), one Na(3), one In(1), and one Si(2) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(3), one In(1), and one Si(1) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Ti(1), and one Si(1) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal pyramidal geometry to one Na(1), one Na(3), one Ti(1), and one Si(2) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), one Ti(1), and one S(1) atom. is represented by the CIF file [CIF]
data_Na3TiInSi2SO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.077
_cell_length_b   9.077
_cell_length_c   9.134
_cell_angle_alpha   90.892
_cell_angle_beta   119.045
_cell_angle_gamma   119.724
_symmetry_Int_Tables_number   1
_cell_volume   537.883
_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
  In  In0  1  0.710  0.659  0.353  1.0
  In  In1  1  0.695  0.144  0.853  1.0
  Na  Na2  1  0.491  0.760  0.615  1.0
  Na  Na3  1  0.133  0.388  0.887  1.0
  Na  Na4  1  0.855  0.624  0.115  1.0
  Na  Na5  1  0.500  0.254  0.387  1.0
  Na  Na6  1  0.014  0.523  0.516  1.0
  Na  Na7  1  0.993  0.002  0.016  1.0
  O  O8  1  0.650  0.709  0.117  1.0
  O  O9  1  0.407  0.474  0.278  1.0
  O  O10  1  0.799  0.893  0.521  1.0
  O  O11  1  0.804  0.371  0.778  1.0
  O  O12  1  0.408  0.967  0.617  1.0
  O  O13  1  0.628  0.221  0.021  1.0
  O  O14  1  0.362  0.280  0.888  1.0
  O  O15  1  0.584  0.510  0.721  1.0
  O  O16  1  0.238  0.150  0.513  1.0
  O  O17  1  0.212  0.637  0.221  1.0
  O  O18  1  0.608  0.025  0.388  1.0
  O  O19  1  0.363  0.775  0.013  1.0
  O  O20  1  0.634  0.399  0.211  1.0
  O  O21  1  0.799  0.564  0.573  1.0
  O  O22  1  0.007  0.767  0.410  1.0
  O  O23  1  0.010  0.274  0.073  1.0
  O  O24  1  0.812  0.077  0.711  1.0
  O  O25  1  0.643  0.902  0.910  1.0
  O  O26  1  0.325  0.557  0.773  1.0
  O  O27  1  0.212  0.444  0.434  1.0
  O  O28  1  0.981  0.218  0.566  1.0
  O  O29  1  0.990  0.722  0.934  1.0
  O  O30  1  0.217  0.948  0.273  1.0
  O  O31  1  0.347  0.085  0.066  1.0
  S  S32  1  0.796  0.053  0.540  1.0
  S  S33  1  0.487  0.244  0.040  1.0
  Si  Si34  1  0.500  0.743  0.956  1.0
  Si  Si35  1  0.206  0.451  0.248  1.0
  Si  Si36  1  0.797  0.542  0.748  1.0
  Si  Si37  1  0.214  0.956  0.456  1.0
  Ti  Ti38  1  0.306  0.367  0.629  1.0
  Ti  Ti39  1  0.263  0.824  0.129  1.0
[/CIF]
.
The material structure described by Na3TiInSi2SO12 crystallizes in the monoclinic Cc space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), 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 8-coordinate geometry to one O(10), one O(12), one O(4), one O(6), one O(7), one O(8), and two equivalent O(2) atoms. 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. Ti(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 distorted TiO6 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(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 InO6 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(6), and one O(9) atom to form SiO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-40°. In the second Si site, Si(2) 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 Ti(1)O6 octahedra and corners with two equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-39°. S(1) is bonded to one O(12), one O(3), one O(4), and one O(7) atom to form SO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-35°. 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 In(1), and one Si(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Na(2), one In(1), and one Si(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Na(1), one In(1), and one S(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(2), one Ti(1), and one S(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to two equivalent Na(1), one Ti(1), and one Si(2) atom. In the sixth O site, O(6) is bonded in a distorted linear geometry to one Na(2), one Ti(1), and one Si(1) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one In(1), and one S(1) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), one Na(3), one In(1), and one Si(2) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(3), one In(1), and one Si(1) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Ti(1), and one Si(1) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal pyramidal geometry to one Na(1), one Na(3), one Ti(1), and one Si(2) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), one Ti(1), and one S(1) atom. is represented by the CIF file [CIF]
data_Na3TiInSi2SO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.077
_cell_length_b   9.077
_cell_length_c   9.134
_cell_angle_alpha   90.892
_cell_angle_beta   119.045
_cell_angle_gamma   119.724
_symmetry_Int_Tables_number   1
_cell_volume   537.883
_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
  In  In0  1  0.710  0.659  0.353  1.0
  In  In1  1  0.695  0.144  0.853  1.0
  Na  Na2  1  0.491  0.760  0.615  1.0
  Na  Na3  1  0.133  0.388  0.887  1.0
  Na  Na4  1  0.855  0.624  0.115  1.0
  Na  Na5  1  0.500  0.254  0.387  1.0
  Na  Na6  1  0.014  0.523  0.516  1.0
  Na  Na7  1  0.993  0.002  0.016  1.0
  O  O8  1  0.650  0.709  0.117  1.0
  O  O9  1  0.407  0.474  0.278  1.0
  O  O10  1  0.799  0.893  0.521  1.0
  O  O11  1  0.804  0.371  0.778  1.0
  O  O12  1  0.408  0.967  0.617  1.0
  O  O13  1  0.628  0.221  0.021  1.0
  O  O14  1  0.362  0.280  0.888  1.0
  O  O15  1  0.584  0.510  0.721  1.0
  O  O16  1  0.238  0.150  0.513  1.0
  O  O17  1  0.212  0.637  0.221  1.0
  O  O18  1  0.608  0.025  0.388  1.0
  O  O19  1  0.363  0.775  0.013  1.0
  O  O20  1  0.634  0.399  0.211  1.0
  O  O21  1  0.799  0.564  0.573  1.0
  O  O22  1  0.007  0.767  0.410  1.0
  O  O23  1  0.010  0.274  0.073  1.0
  O  O24  1  0.812  0.077  0.711  1.0
  O  O25  1  0.643  0.902  0.910  1.0
  O  O26  1  0.325  0.557  0.773  1.0
  O  O27  1  0.212  0.444  0.434  1.0
  O  O28  1  0.981  0.218  0.566  1.0
  O  O29  1  0.990  0.722  0.934  1.0
  O  O30  1  0.217  0.948  0.273  1.0
  O  O31  1  0.347  0.085  0.066  1.0
  S  S32  1  0.796  0.053  0.540  1.0
  S  S33  1  0.487  0.244  0.040  1.0
  Si  Si34  1  0.500  0.743  0.956  1.0
  Si  Si35  1  0.206  0.451  0.248  1.0
  Si  Si36  1  0.797  0.542  0.748  1.0
  Si  Si37  1  0.214  0.956  0.456  1.0
  Ti  Ti38  1  0.306  0.367  0.629  1.0
  Ti  Ti39  1  0.263  0.824  0.129  1.0
[/CIF]
.