The crystal structure described by Na3ZrGaSi2SO12 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(10), one O(11), 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. Zr(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 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. Ga(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 distorted GaO6 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 Zr(1)O6 octahedra and corners with two equivalent Ga(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-38°. 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 Zr(1)O6 octahedra and corners with two equivalent Ga(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-40°. 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 Zr(1)O6 octahedra and corners with two equivalent Ga(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-40°. 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 Ga(1), and one Si(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Na(2), one Ga(1), and one Si(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ga(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 Zr(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 Zr(1), and one Si(2) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Na(2), one Zr(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 Ga(1), and one S(1) atom. In the eighth O site, O(8) is bonded to one Na(2), one Na(3), one Ga(1), and one Si(2) atom to form distorted corner-sharing ONa2GaSi trigonal pyramids. 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 Ga(1), and one Si(1) atom. In the tenth O site, O(10) is bonded to one Na(1), one Na(2), one Na(3), one Zr(1), and one Si(1) atom to form distorted corner-sharing ONa3ZrSi trigonal bipyramids. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Na(1), one Na(3), one Zr(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 Zr(1), and one S(1) atom. is represented by the CIF card [CIF]
data_Na3ZrGaSi2SO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.037
_cell_length_b   9.058
_cell_length_c   9.066
_cell_angle_alpha   118.813
_cell_angle_beta   119.893
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   534.847
_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
  Ga  Ga0  1  0.654  0.944  0.298  1.0
  Ga  Ga1  1  0.144  0.444  0.298  1.0
  Na  Na2  1  0.759  0.277  0.892  1.0
  Na  Na3  1  0.400  0.268  0.156  1.0
  Na  Na4  1  0.634  0.777  0.892  1.0
  Na  Na5  1  0.256  0.768  0.156  1.0
  Na  Na6  1  0.533  0.519  0.038  1.0
  Na  Na7  1  0.005  0.019  0.038  1.0
  O  O8  1  0.710  0.055  0.189  1.0
  O  O9  1  0.484  0.072  0.341  1.0
  O  O10  1  0.882  0.093  0.598  1.0
  O  O11  1  0.357  0.572  0.341  1.0
  O  O12  1  0.979  0.555  0.189  1.0
  O  O13  1  0.216  0.593  0.598  1.0
  O  O14  1  0.286  0.916  0.809  1.0
  O  O15  1  0.514  0.922  0.642  1.0
  O  O16  1  0.129  0.907  0.414  1.0
  O  O17  1  0.628  0.422  0.642  1.0
  O  O18  1  0.023  0.416  0.809  1.0
  O  O19  1  0.784  0.407  0.414  1.0
  O  O20  1  0.409  0.746  0.960  1.0
  O  O21  1  0.558  0.772  0.327  1.0
  O  O22  1  0.763  0.761  0.188  1.0
  O  O23  1  0.269  0.272  0.327  1.0
  O  O24  1  0.051  0.246  0.960  1.0
  O  O25  1  0.925  0.261  0.188  1.0
  O  O26  1  0.574  0.237  0.016  1.0
  O  O27  1  0.431  0.239  0.652  1.0
  O  O28  1  0.211  0.233  0.810  1.0
  O  O29  1  0.722  0.739  0.652  1.0
  O  O30  1  0.942  0.737  0.016  1.0
  O  O31  1  0.099  0.733  0.810  1.0
  S  S32  1  0.039  0.246  0.790  1.0
  S  S33  1  0.251  0.746  0.790  1.0
  Si  Si34  1  0.756  0.239  0.205  1.0
  Si  Si35  1  0.447  0.246  0.482  1.0
  Si  Si36  1  0.535  0.746  0.482  1.0
  Si  Si37  1  0.949  0.739  0.205  1.0
  Zr  Zr38  1  0.356  0.061  0.694  1.0
  Zr  Zr39  1  0.837  0.561  0.694  1.0
[/CIF]
.
The crystal structure described by Na3ZrGaSi2SO12 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(10), one O(11), 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. Zr(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 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. Ga(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 distorted GaO6 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 Zr(1)O6 octahedra and corners with two equivalent Ga(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-38°. 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 Zr(1)O6 octahedra and corners with two equivalent Ga(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-40°. 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 Zr(1)O6 octahedra and corners with two equivalent Ga(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-40°. 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 Ga(1), and one Si(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Na(2), one Ga(1), and one Si(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ga(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 Zr(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 Zr(1), and one Si(2) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Na(2), one Zr(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 Ga(1), and one S(1) atom. In the eighth O site, O(8) is bonded to one Na(2), one Na(3), one Ga(1), and one Si(2) atom to form distorted corner-sharing ONa2GaSi trigonal pyramids. 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 Ga(1), and one Si(1) atom. In the tenth O site, O(10) is bonded to one Na(1), one Na(2), one Na(3), one Zr(1), and one Si(1) atom to form distorted corner-sharing ONa3ZrSi trigonal bipyramids. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Na(1), one Na(3), one Zr(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 Zr(1), and one S(1) atom. is represented by the CIF card [CIF]
data_Na3ZrGaSi2SO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.037
_cell_length_b   9.058
_cell_length_c   9.066
_cell_angle_alpha   118.813
_cell_angle_beta   119.893
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   534.847
_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
  Ga  Ga0  1  0.654  0.944  0.298  1.0
  Ga  Ga1  1  0.144  0.444  0.298  1.0
  Na  Na2  1  0.759  0.277  0.892  1.0
  Na  Na3  1  0.400  0.268  0.156  1.0
  Na  Na4  1  0.634  0.777  0.892  1.0
  Na  Na5  1  0.256  0.768  0.156  1.0
  Na  Na6  1  0.533  0.519  0.038  1.0
  Na  Na7  1  0.005  0.019  0.038  1.0
  O  O8  1  0.710  0.055  0.189  1.0
  O  O9  1  0.484  0.072  0.341  1.0
  O  O10  1  0.882  0.093  0.598  1.0
  O  O11  1  0.357  0.572  0.341  1.0
  O  O12  1  0.979  0.555  0.189  1.0
  O  O13  1  0.216  0.593  0.598  1.0
  O  O14  1  0.286  0.916  0.809  1.0
  O  O15  1  0.514  0.922  0.642  1.0
  O  O16  1  0.129  0.907  0.414  1.0
  O  O17  1  0.628  0.422  0.642  1.0
  O  O18  1  0.023  0.416  0.809  1.0
  O  O19  1  0.784  0.407  0.414  1.0
  O  O20  1  0.409  0.746  0.960  1.0
  O  O21  1  0.558  0.772  0.327  1.0
  O  O22  1  0.763  0.761  0.188  1.0
  O  O23  1  0.269  0.272  0.327  1.0
  O  O24  1  0.051  0.246  0.960  1.0
  O  O25  1  0.925  0.261  0.188  1.0
  O  O26  1  0.574  0.237  0.016  1.0
  O  O27  1  0.431  0.239  0.652  1.0
  O  O28  1  0.211  0.233  0.810  1.0
  O  O29  1  0.722  0.739  0.652  1.0
  O  O30  1  0.942  0.737  0.016  1.0
  O  O31  1  0.099  0.733  0.810  1.0
  S  S32  1  0.039  0.246  0.790  1.0
  S  S33  1  0.251  0.746  0.790  1.0
  Si  Si34  1  0.756  0.239  0.205  1.0
  Si  Si35  1  0.447  0.246  0.482  1.0
  Si  Si36  1  0.535  0.746  0.482  1.0
  Si  Si37  1  0.949  0.739  0.205  1.0
  Zr  Zr38  1  0.356  0.061  0.694  1.0
  Zr  Zr39  1  0.837  0.561  0.694  1.0
[/CIF]
.