The material described by Na3ZrInSi(PO6)2 crystallizes in the monoclinic Cc space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(12), one O(2), one O(5), and one O(6) atom. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(2), and one O(9) atom. In the third Na site, Na(3) is bonded in a 8-coordinate geometry to one O(11), one O(2), one O(5), one O(6), one O(7), one O(8), and two equivalent O(4) atoms. Zr(1) is bonded to one O(10), one O(12), one O(2), one O(3), one O(6), and one O(7) atom to form ZrO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In(1) is bonded to one O(1), one O(11), one O(4), one O(5), 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 P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. Si(1) is bonded to one O(1), one O(10), one O(6), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with two equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-44°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(12), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with two equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-44°. In the second P site, P(2) is bonded to one O(2), one O(5), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with two equivalent In(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 rectangular see-saw-like geometry to one Na(1), one Na(2), one In(1), and one Si(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Zr(1), and one P(2) atom. In the third O site, O(3) is bonded in a linear geometry to one Zr(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to two equivalent Na(3), one In(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(3), one In(1), and one P(2) atom. In the sixth O site, O(6) is bonded to one Na(1), one Na(3), one Zr(1), and one Si(1) atom to form distorted edge-sharing ONa2ZrSi trigonal pyramids. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(3), one Zr(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted linear geometry to one Na(3), one In(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 In(1), and one P(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(2), one Zr(1), and one Si(1) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one In(1), and one P(1) atom. In the twelfth O site, O(12) is bonded to one Na(1), one Na(2), one Zr(1), and one P(1) atom to form distorted edge-sharing ONa2ZrP trigonal pyramids. is represented by the CIF file [CIF]
data_Na3ZrInSi(PO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.119
_cell_length_b   9.156
_cell_length_c   9.155
_cell_angle_alpha   119.567
_cell_angle_beta   90.000
_cell_angle_gamma   119.868
_symmetry_Int_Tables_number   1
_cell_volume   545.045
_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  0.153  0.798  0.444  1.0
  In  In1  1  0.645  0.798  0.944  1.0
  Na  Na2  1  0.029  0.488  0.005  1.0
  Na  Na3  1  0.459  0.488  0.505  1.0
  Na  Na4  1  0.379  0.985  0.239  1.0
  Na  Na5  1  0.606  0.985  0.739  1.0
  Na  Na6  1  0.883  0.631  0.719  1.0
  Na  Na7  1  0.748  0.631  0.219  1.0
  O  O8  1  0.277  0.700  0.257  1.0
  O  O9  1  0.581  0.303  0.245  1.0
  O  O10  1  0.721  0.303  0.745  1.0
  O  O11  1  0.423  0.700  0.757  1.0
  O  O12  1  0.991  0.105  0.398  1.0
  O  O13  1  0.898  0.871  0.062  1.0
  O  O14  1  0.973  0.871  0.562  1.0
  O  O15  1  0.114  0.105  0.898  1.0
  O  O16  1  0.899  0.489  0.252  1.0
  O  O17  1  0.445  0.516  0.251  1.0
  O  O18  1  0.072  0.516  0.751  1.0
  O  O19  1  0.590  0.489  0.752  1.0
  O  O20  1  0.798  0.300  0.408  1.0
  O  O21  1  0.519  0.717  0.100  1.0
  O  O22  1  0.198  0.717  0.600  1.0
  O  O23  1  0.502  0.300  0.908  1.0
  O  O24  1  0.713  0.107  0.069  1.0
  O  O25  1  0.627  0.925  0.449  1.0
  O  O26  1  0.297  0.925  0.949  1.0
  O  O27  1  0.395  0.107  0.569  1.0
  O  O28  1  0.067  0.845  0.249  1.0
  O  O29  1  0.225  0.164  0.249  1.0
  O  O30  1  0.939  0.164  0.749  1.0
  O  O31  1  0.777  0.845  0.749  1.0
  P  P32  1  0.044  0.996  0.238  1.0
  P  P33  1  0.952  0.996  0.738  1.0
  P  P34  1  0.752  0.299  0.243  1.0
  P  P35  1  0.547  0.299  0.743  1.0
  Si  Si36  1  0.462  0.712  0.264  1.0
  Si  Si37  1  0.250  0.712  0.764  1.0
  Zr  Zr38  1  0.348  0.210  0.059  1.0
  Zr  Zr39  1  0.862  0.210  0.559  1.0
[/CIF]
.
The material described by Na3ZrInSi(PO6)2 crystallizes in the monoclinic Cc space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(12), one O(2), one O(5), and one O(6) atom. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(2), and one O(9) atom. In the third Na site, Na(3) is bonded in a 8-coordinate geometry to one O(11), one O(2), one O(5), one O(6), one O(7), one O(8), and two equivalent O(4) atoms. Zr(1) is bonded to one O(10), one O(12), one O(2), one O(3), one O(6), and one O(7) atom to form ZrO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In(1) is bonded to one O(1), one O(11), one O(4), one O(5), 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 P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. Si(1) is bonded to one O(1), one O(10), one O(6), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with two equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-44°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(12), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with two equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-44°. In the second P site, P(2) is bonded to one O(2), one O(5), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with two equivalent In(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 rectangular see-saw-like geometry to one Na(1), one Na(2), one In(1), and one Si(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Zr(1), and one P(2) atom. In the third O site, O(3) is bonded in a linear geometry to one Zr(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to two equivalent Na(3), one In(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(3), one In(1), and one P(2) atom. In the sixth O site, O(6) is bonded to one Na(1), one Na(3), one Zr(1), and one Si(1) atom to form distorted edge-sharing ONa2ZrSi trigonal pyramids. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(3), one Zr(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted linear geometry to one Na(3), one In(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 In(1), and one P(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(2), one Zr(1), and one Si(1) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one In(1), and one P(1) atom. In the twelfth O site, O(12) is bonded to one Na(1), one Na(2), one Zr(1), and one P(1) atom to form distorted edge-sharing ONa2ZrP trigonal pyramids. is represented by the CIF file [CIF]
data_Na3ZrInSi(PO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.119
_cell_length_b   9.156
_cell_length_c   9.155
_cell_angle_alpha   119.567
_cell_angle_beta   90.000
_cell_angle_gamma   119.868
_symmetry_Int_Tables_number   1
_cell_volume   545.045
_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  0.153  0.798  0.444  1.0
  In  In1  1  0.645  0.798  0.944  1.0
  Na  Na2  1  0.029  0.488  0.005  1.0
  Na  Na3  1  0.459  0.488  0.505  1.0
  Na  Na4  1  0.379  0.985  0.239  1.0
  Na  Na5  1  0.606  0.985  0.739  1.0
  Na  Na6  1  0.883  0.631  0.719  1.0
  Na  Na7  1  0.748  0.631  0.219  1.0
  O  O8  1  0.277  0.700  0.257  1.0
  O  O9  1  0.581  0.303  0.245  1.0
  O  O10  1  0.721  0.303  0.745  1.0
  O  O11  1  0.423  0.700  0.757  1.0
  O  O12  1  0.991  0.105  0.398  1.0
  O  O13  1  0.898  0.871  0.062  1.0
  O  O14  1  0.973  0.871  0.562  1.0
  O  O15  1  0.114  0.105  0.898  1.0
  O  O16  1  0.899  0.489  0.252  1.0
  O  O17  1  0.445  0.516  0.251  1.0
  O  O18  1  0.072  0.516  0.751  1.0
  O  O19  1  0.590  0.489  0.752  1.0
  O  O20  1  0.798  0.300  0.408  1.0
  O  O21  1  0.519  0.717  0.100  1.0
  O  O22  1  0.198  0.717  0.600  1.0
  O  O23  1  0.502  0.300  0.908  1.0
  O  O24  1  0.713  0.107  0.069  1.0
  O  O25  1  0.627  0.925  0.449  1.0
  O  O26  1  0.297  0.925  0.949  1.0
  O  O27  1  0.395  0.107  0.569  1.0
  O  O28  1  0.067  0.845  0.249  1.0
  O  O29  1  0.225  0.164  0.249  1.0
  O  O30  1  0.939  0.164  0.749  1.0
  O  O31  1  0.777  0.845  0.749  1.0
  P  P32  1  0.044  0.996  0.238  1.0
  P  P33  1  0.952  0.996  0.738  1.0
  P  P34  1  0.752  0.299  0.243  1.0
  P  P35  1  0.547  0.299  0.743  1.0
  Si  Si36  1  0.462  0.712  0.264  1.0
  Si  Si37  1  0.250  0.712  0.764  1.0
  Zr  Zr38  1  0.348  0.210  0.059  1.0
  Zr  Zr39  1  0.862  0.210  0.559  1.0
[/CIF]
.