The material described by Na2Zr2Si2SO12 crystallizes in the monoclinic Cc space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 7-coordinate geometry to one O(10), one O(12), one O(4), one O(7), one O(8), and two equivalent O(2) atoms. In the second Na site, Na(2) is bonded in a distorted hexagonal planar geometry to one O(10), one O(11), one O(12), one O(7), one O(8), and one O(9) atom. There are two inequivalent Zr sites. In the first Zr site, Zr(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 ZrO6 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 Zr site, Zr(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 ZrO6 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 Zr(1)O6 octahedra and corners with two equivalent Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-38°. 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 Zr(1)O6 octahedra and corners with two equivalent Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-38°. 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 Zr(1)O6 octahedra and corners with two equivalent Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-35°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zr(1) and one S(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Na(1), one Zr(1), and one Si(1) atom. In the third O site, O(3) is bonded in a linear geometry to one Zr(1) and one Si(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Zr(2), and one Si(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Zr(2) and one Si(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Zr(2) and one S(1) atom. In the seventh O site, O(7) is bonded to one Na(1), one Na(2), one Zr(1), and one Si(2) atom to form a mixture of distorted corner and edge-sharing ONa2ZrSi trigonal pyramids. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Zr(1), and one Si(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Na(2), one Zr(1), and one S(1) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Zr(2), and one S(1) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Na(2), one Zr(2), and one Si(1) atom. In the twelfth O site, O(12) is bonded to one Na(1), one Na(2), one Zr(2), and one Si(2) atom to form a mixture of distorted corner and edge-sharing ONa2ZrSi trigonal pyramids. is represented by the CIF file [CIF]
data_Na2Zr2Si2SO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.124
_cell_length_b   9.124
_cell_length_c   9.357
_cell_angle_alpha   90.176
_cell_angle_beta   119.108
_cell_angle_gamma   119.864
_symmetry_Int_Tables_number   1
_cell_volume   558.381
_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  0.866  0.753  0.237  1.0
  Na  Na1  1  0.484  0.870  0.737  1.0
  Na  Na2  1  0.012  0.483  0.497  1.0
  Na  Na3  1  0.014  0.985  0.997  1.0
  O  O4  1  0.371  0.484  0.093  1.0
  O  O5  1  0.593  0.869  0.076  1.0
  O  O6  1  0.215  0.710  0.089  1.0
  O  O7  1  0.206  0.983  0.576  1.0
  O  O8  1  0.608  0.222  0.593  1.0
  O  O9  1  0.379  0.374  0.589  1.0
  O  O10  1  0.646  0.519  0.933  1.0
  O  O11  1  0.417  0.133  0.914  1.0
  O  O12  1  0.789  0.279  0.904  1.0
  O  O13  1  0.781  0.996  0.414  1.0
  O  O14  1  0.413  0.787  0.433  1.0
  O  O15  1  0.625  0.615  0.404  1.0
  O  O16  1  0.337  0.566  0.765  1.0
  O  O17  1  0.203  0.780  0.766  1.0
  O  O18  1  0.974  0.403  0.768  1.0
  O  O19  1  0.986  0.062  0.266  1.0
  O  O20  1  0.200  0.928  0.265  1.0
  O  O21  1  0.364  0.293  0.268  1.0
  O  O22  1  0.648  0.445  0.236  1.0
  O  O23  1  0.801  0.228  0.234  1.0
  O  O24  1  0.003  0.585  0.238  1.0
  O  O25  1  0.006  0.933  0.734  1.0
  O  O26  1  0.791  0.089  0.736  1.0
  O  O27  1  0.652  0.735  0.738  1.0
  S  S28  1  0.496  0.457  0.247  1.0
  S  S29  1  0.791  0.252  0.747  1.0
  Si  Si30  1  0.789  0.046  0.249  1.0
  Si  Si31  1  0.210  0.753  0.256  1.0
  Si  Si32  1  0.203  0.960  0.749  1.0
  Si  Si33  1  0.503  0.546  0.756  1.0
  Zr  Zr34  1  0.297  0.662  0.941  1.0
  Zr  Zr35  1  0.279  0.144  0.441  1.0
  Zr  Zr36  1  0.706  0.354  0.058  1.0
  Zr  Zr37  1  0.705  0.852  0.558  1.0
[/CIF]
.
The material described by Na2Zr2Si2SO12 crystallizes in the monoclinic Cc space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 7-coordinate geometry to one O(10), one O(12), one O(4), one O(7), one O(8), and two equivalent O(2) atoms. In the second Na site, Na(2) is bonded in a distorted hexagonal planar geometry to one O(10), one O(11), one O(12), one O(7), one O(8), and one O(9) atom. There are two inequivalent Zr sites. In the first Zr site, Zr(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 ZrO6 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 Zr site, Zr(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 ZrO6 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 Zr(1)O6 octahedra and corners with two equivalent Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-38°. 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 Zr(1)O6 octahedra and corners with two equivalent Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-38°. 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 Zr(1)O6 octahedra and corners with two equivalent Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-35°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zr(1) and one S(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Na(1), one Zr(1), and one Si(1) atom. In the third O site, O(3) is bonded in a linear geometry to one Zr(1) and one Si(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Zr(2), and one Si(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Zr(2) and one Si(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Zr(2) and one S(1) atom. In the seventh O site, O(7) is bonded to one Na(1), one Na(2), one Zr(1), and one Si(2) atom to form a mixture of distorted corner and edge-sharing ONa2ZrSi trigonal pyramids. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Zr(1), and one Si(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Na(2), one Zr(1), and one S(1) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Zr(2), and one S(1) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Na(2), one Zr(2), and one Si(1) atom. In the twelfth O site, O(12) is bonded to one Na(1), one Na(2), one Zr(2), and one Si(2) atom to form a mixture of distorted corner and edge-sharing ONa2ZrSi trigonal pyramids. is represented by the CIF file [CIF]
data_Na2Zr2Si2SO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.124
_cell_length_b   9.124
_cell_length_c   9.357
_cell_angle_alpha   90.176
_cell_angle_beta   119.108
_cell_angle_gamma   119.864
_symmetry_Int_Tables_number   1
_cell_volume   558.381
_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  0.866  0.753  0.237  1.0
  Na  Na1  1  0.484  0.870  0.737  1.0
  Na  Na2  1  0.012  0.483  0.497  1.0
  Na  Na3  1  0.014  0.985  0.997  1.0
  O  O4  1  0.371  0.484  0.093  1.0
  O  O5  1  0.593  0.869  0.076  1.0
  O  O6  1  0.215  0.710  0.089  1.0
  O  O7  1  0.206  0.983  0.576  1.0
  O  O8  1  0.608  0.222  0.593  1.0
  O  O9  1  0.379  0.374  0.589  1.0
  O  O10  1  0.646  0.519  0.933  1.0
  O  O11  1  0.417  0.133  0.914  1.0
  O  O12  1  0.789  0.279  0.904  1.0
  O  O13  1  0.781  0.996  0.414  1.0
  O  O14  1  0.413  0.787  0.433  1.0
  O  O15  1  0.625  0.615  0.404  1.0
  O  O16  1  0.337  0.566  0.765  1.0
  O  O17  1  0.203  0.780  0.766  1.0
  O  O18  1  0.974  0.403  0.768  1.0
  O  O19  1  0.986  0.062  0.266  1.0
  O  O20  1  0.200  0.928  0.265  1.0
  O  O21  1  0.364  0.293  0.268  1.0
  O  O22  1  0.648  0.445  0.236  1.0
  O  O23  1  0.801  0.228  0.234  1.0
  O  O24  1  0.003  0.585  0.238  1.0
  O  O25  1  0.006  0.933  0.734  1.0
  O  O26  1  0.791  0.089  0.736  1.0
  O  O27  1  0.652  0.735  0.738  1.0
  S  S28  1  0.496  0.457  0.247  1.0
  S  S29  1  0.791  0.252  0.747  1.0
  Si  Si30  1  0.789  0.046  0.249  1.0
  Si  Si31  1  0.210  0.753  0.256  1.0
  Si  Si32  1  0.203  0.960  0.749  1.0
  Si  Si33  1  0.503  0.546  0.756  1.0
  Zr  Zr34  1  0.297  0.662  0.941  1.0
  Zr  Zr35  1  0.279  0.144  0.441  1.0
  Zr  Zr36  1  0.706  0.354  0.058  1.0
  Zr  Zr37  1  0.705  0.852  0.558  1.0
[/CIF]
.