The material described by Na2TiZnP2SO12 crystallizes in the monoclinic Cc space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(2), one O(3), one O(8), one O(9), and two equivalent O(4) atoms. In the second Na site, Na(2) 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 TiO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent S(1)O4 tetrahedra. Zn(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 ZnO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent S(1)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-39°. In the second P site, P(2) is bonded to one O(12), one O(3), one O(5), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-39°. 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 Ti(1)O6 octahedra and corners with two equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-37°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zn(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Na(1), one Zn(1), and one S(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one Zn(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to two equivalent Na(1), one Ti(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a linear geometry to one Ti(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Ti(1) and one S(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(2), one Zn(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Zn(1), and one P(2) atom. In the ninth O site, O(9) is bonded to one Na(1), one Na(2), one Zn(1), and one S(1) atom to form distorted corner-sharing ONa2ZnS trigonal pyramids. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Ti(1), and one P(1) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Na(2), one Ti(1), and one S(1) atom. In the twelfth O site, O(12) is bonded to one Na(1), one Na(2), one Ti(1), and one P(2) atom to form distorted corner-sharing ONa2TiP trigonal pyramids. is represented by the CIF file [CIF]
data_Na2TiZnP2SO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.792
_cell_length_b   8.822
_cell_length_c   8.914
_cell_angle_alpha   60.572
_cell_angle_beta   60.449
_cell_angle_gamma   60.110
_symmetry_Int_Tables_number   1
_cell_volume   493.046
_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
  Na  Na0  1  0.116  0.389  0.729  1.0
  Na  Na1  1  0.266  0.889  0.229  1.0
  Na  Na2  1  0.539  0.480  0.482  1.0
  Na  Na3  1  0.998  0.980  0.982  1.0
  O  O4  1  0.879  0.714  0.920  1.0
  O  O5  1  0.711  0.483  0.917  1.0
  O  O6  1  0.471  0.885  0.940  1.0
  O  O7  1  0.204  0.385  0.440  1.0
  O  O8  1  0.390  0.983  0.417  1.0
  O  O9  1  0.988  0.214  0.420  1.0
  O  O10  1  0.132  0.277  0.078  1.0
  O  O11  1  0.278  0.490  0.096  1.0
  O  O12  1  0.512  0.124  0.086  1.0
  O  O13  1  0.778  0.624  0.586  1.0
  O  O14  1  0.636  0.990  0.596  1.0
  O  O15  1  0.013  0.777  0.578  1.0
  O  O16  1  0.776  0.411  0.229  1.0
  O  O17  1  0.402  0.585  0.237  1.0
  O  O18  1  0.577  0.790  0.234  1.0
  O  O19  1  0.899  0.290  0.734  1.0
  O  O20  1  0.276  0.085  0.737  1.0
  O  O21  1  0.084  0.911  0.729  1.0
  O  O22  1  0.220  0.569  0.767  1.0
  O  O23  1  0.573  0.448  0.760  1.0
  O  O24  1  0.445  0.224  0.766  1.0
  O  O25  1  0.065  0.724  0.266  1.0
  O  O26  1  0.720  0.948  0.260  1.0
  O  O27  1  0.944  0.069  0.267  1.0
  P  P28  1  0.041  0.753  0.754  1.0
  P  P29  1  0.455  0.042  0.763  1.0
  P  P30  1  0.241  0.542  0.263  1.0
  P  P31  1  0.952  0.253  0.254  1.0
  S  S32  1  0.740  0.462  0.750  1.0
  S  S33  1  0.548  0.962  0.250  1.0
  Ti  Ti34  1  0.339  0.364  0.943  1.0
  Ti  Ti35  1  0.854  0.864  0.443  1.0
  Zn  Zn36  1  0.652  0.646  0.049  1.0
  Zn  Zn37  1  0.153  0.146  0.549  1.0
[/CIF]
.
The material described by Na2TiZnP2SO12 crystallizes in the monoclinic Cc space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(2), one O(3), one O(8), one O(9), and two equivalent O(4) atoms. In the second Na site, Na(2) 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 TiO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent S(1)O4 tetrahedra. Zn(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 ZnO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent S(1)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-39°. In the second P site, P(2) is bonded to one O(12), one O(3), one O(5), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-39°. 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 Ti(1)O6 octahedra and corners with two equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-37°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zn(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Na(1), one Zn(1), and one S(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one Zn(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to two equivalent Na(1), one Ti(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a linear geometry to one Ti(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Ti(1) and one S(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(2), one Zn(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Zn(1), and one P(2) atom. In the ninth O site, O(9) is bonded to one Na(1), one Na(2), one Zn(1), and one S(1) atom to form distorted corner-sharing ONa2ZnS trigonal pyramids. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Ti(1), and one P(1) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Na(2), one Ti(1), and one S(1) atom. In the twelfth O site, O(12) is bonded to one Na(1), one Na(2), one Ti(1), and one P(2) atom to form distorted corner-sharing ONa2TiP trigonal pyramids. is represented by the CIF file [CIF]
data_Na2TiZnP2SO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.792
_cell_length_b   8.822
_cell_length_c   8.914
_cell_angle_alpha   60.572
_cell_angle_beta   60.449
_cell_angle_gamma   60.110
_symmetry_Int_Tables_number   1
_cell_volume   493.046
_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
  Na  Na0  1  0.116  0.389  0.729  1.0
  Na  Na1  1  0.266  0.889  0.229  1.0
  Na  Na2  1  0.539  0.480  0.482  1.0
  Na  Na3  1  0.998  0.980  0.982  1.0
  O  O4  1  0.879  0.714  0.920  1.0
  O  O5  1  0.711  0.483  0.917  1.0
  O  O6  1  0.471  0.885  0.940  1.0
  O  O7  1  0.204  0.385  0.440  1.0
  O  O8  1  0.390  0.983  0.417  1.0
  O  O9  1  0.988  0.214  0.420  1.0
  O  O10  1  0.132  0.277  0.078  1.0
  O  O11  1  0.278  0.490  0.096  1.0
  O  O12  1  0.512  0.124  0.086  1.0
  O  O13  1  0.778  0.624  0.586  1.0
  O  O14  1  0.636  0.990  0.596  1.0
  O  O15  1  0.013  0.777  0.578  1.0
  O  O16  1  0.776  0.411  0.229  1.0
  O  O17  1  0.402  0.585  0.237  1.0
  O  O18  1  0.577  0.790  0.234  1.0
  O  O19  1  0.899  0.290  0.734  1.0
  O  O20  1  0.276  0.085  0.737  1.0
  O  O21  1  0.084  0.911  0.729  1.0
  O  O22  1  0.220  0.569  0.767  1.0
  O  O23  1  0.573  0.448  0.760  1.0
  O  O24  1  0.445  0.224  0.766  1.0
  O  O25  1  0.065  0.724  0.266  1.0
  O  O26  1  0.720  0.948  0.260  1.0
  O  O27  1  0.944  0.069  0.267  1.0
  P  P28  1  0.041  0.753  0.754  1.0
  P  P29  1  0.455  0.042  0.763  1.0
  P  P30  1  0.241  0.542  0.263  1.0
  P  P31  1  0.952  0.253  0.254  1.0
  S  S32  1  0.740  0.462  0.750  1.0
  S  S33  1  0.548  0.962  0.250  1.0
  Ti  Ti34  1  0.339  0.364  0.943  1.0
  Ti  Ti35  1  0.854  0.864  0.443  1.0
  Zn  Zn36  1  0.652  0.646  0.049  1.0
  Zn  Zn37  1  0.153  0.146  0.549  1.0
[/CIF]
.