The crystal structure described by Na3TiInSi(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 8-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(2), one O(7), one O(8), 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. Ti(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 TiO6 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 Ti(1)O6 octahedra and corners with two equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-42°. 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 Ti(1)O6 octahedra and corners with two equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-42°. 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 Ti(1)O6 octahedra and corners with two equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-41°. 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 Ti(1), and one P(2) atom. In the third O site, O(3) is bonded in a linear geometry to one Ti(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 2-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 in a distorted trigonal pyramidal geometry to one Na(1), one Na(3), one Ti(1), and one Si(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(2), one Na(3), one Ti(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Na(2), 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 Ti(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 in a 4-coordinate geometry to one Na(1), one Na(2), one Ti(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Na3TiInSi(PO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.000
_cell_length_b   9.013
_cell_length_c   9.013
_cell_angle_alpha   60.376
_cell_angle_beta   60.226
_cell_angle_gamma   60.226
_symmetry_Int_Tables_number   1
_cell_volume   520.140
_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  0.645  0.152  0.645  1.0
  In  In1  1  0.145  0.645  0.152  1.0
  Na  Na2  1  0.509  0.021  0.472  1.0
  Na  Na3  1  0.009  0.472  0.021  1.0
  Na  Na4  1  0.255  0.395  0.597  1.0
  Na  Na5  1  0.755  0.597  0.395  1.0
  Na  Na6  1  0.084  0.878  0.741  1.0
  Na  Na7  1  0.584  0.741  0.878  1.0
  O  O8  1  0.562  0.275  0.416  1.0
  O  O9  1  0.950  0.570  0.728  1.0
  O  O10  1  0.450  0.728  0.570  1.0
  O  O11  1  0.062  0.416  0.275  1.0
  O  O12  1  0.282  0.997  0.134  1.0
  O  O13  1  0.197  0.894  0.976  1.0
  O  O14  1  0.697  0.976  0.894  1.0
  O  O15  1  0.782  0.134  0.997  1.0
  O  O16  1  0.765  0.888  0.602  1.0
  O  O17  1  0.736  0.445  0.060  1.0
  O  O18  1  0.236  0.060  0.445  1.0
  O  O19  1  0.265  0.602  0.888  1.0
  O  O20  1  0.120  0.788  0.505  1.0
  O  O21  1  0.384  0.504  0.195  1.0
  O  O22  1  0.884  0.195  0.504  1.0
  O  O23  1  0.620  0.505  0.788  1.0
  O  O24  1  0.964  0.702  0.400  1.0
  O  O25  1  0.511  0.642  0.288  1.0
  O  O26  1  0.011  0.288  0.642  1.0
  O  O27  1  0.464  0.400  0.702  1.0
  O  O28  1  0.401  0.074  0.788  1.0
  O  O29  1  0.075  0.227  0.945  1.0
  O  O30  1  0.575  0.945  0.227  1.0
  O  O31  1  0.901  0.788  0.074  1.0
  P  P32  1  0.238  0.047  0.963  1.0
  P  P33  1  0.738  0.963  0.047  1.0
  P  P34  1  0.951  0.743  0.554  1.0
  P  P35  1  0.451  0.554  0.743  1.0
  Si  Si36  1  0.553  0.459  0.244  1.0
  Si  Si37  1  0.053  0.244  0.459  1.0
  Ti  Ti38  1  0.857  0.345  0.861  1.0
  Ti  Ti39  1  0.357  0.861  0.345  1.0
[/CIF]
.
The crystal structure described by Na3TiInSi(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 8-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(2), one O(7), one O(8), 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. Ti(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 TiO6 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 Ti(1)O6 octahedra and corners with two equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-42°. 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 Ti(1)O6 octahedra and corners with two equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-42°. 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 Ti(1)O6 octahedra and corners with two equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-41°. 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 Ti(1), and one P(2) atom. In the third O site, O(3) is bonded in a linear geometry to one Ti(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 2-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 in a distorted trigonal pyramidal geometry to one Na(1), one Na(3), one Ti(1), and one Si(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(2), one Na(3), one Ti(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Na(2), 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 Ti(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 in a 4-coordinate geometry to one Na(1), one Na(2), one Ti(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Na3TiInSi(PO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.000
_cell_length_b   9.013
_cell_length_c   9.013
_cell_angle_alpha   60.376
_cell_angle_beta   60.226
_cell_angle_gamma   60.226
_symmetry_Int_Tables_number   1
_cell_volume   520.140
_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  0.645  0.152  0.645  1.0
  In  In1  1  0.145  0.645  0.152  1.0
  Na  Na2  1  0.509  0.021  0.472  1.0
  Na  Na3  1  0.009  0.472  0.021  1.0
  Na  Na4  1  0.255  0.395  0.597  1.0
  Na  Na5  1  0.755  0.597  0.395  1.0
  Na  Na6  1  0.084  0.878  0.741  1.0
  Na  Na7  1  0.584  0.741  0.878  1.0
  O  O8  1  0.562  0.275  0.416  1.0
  O  O9  1  0.950  0.570  0.728  1.0
  O  O10  1  0.450  0.728  0.570  1.0
  O  O11  1  0.062  0.416  0.275  1.0
  O  O12  1  0.282  0.997  0.134  1.0
  O  O13  1  0.197  0.894  0.976  1.0
  O  O14  1  0.697  0.976  0.894  1.0
  O  O15  1  0.782  0.134  0.997  1.0
  O  O16  1  0.765  0.888  0.602  1.0
  O  O17  1  0.736  0.445  0.060  1.0
  O  O18  1  0.236  0.060  0.445  1.0
  O  O19  1  0.265  0.602  0.888  1.0
  O  O20  1  0.120  0.788  0.505  1.0
  O  O21  1  0.384  0.504  0.195  1.0
  O  O22  1  0.884  0.195  0.504  1.0
  O  O23  1  0.620  0.505  0.788  1.0
  O  O24  1  0.964  0.702  0.400  1.0
  O  O25  1  0.511  0.642  0.288  1.0
  O  O26  1  0.011  0.288  0.642  1.0
  O  O27  1  0.464  0.400  0.702  1.0
  O  O28  1  0.401  0.074  0.788  1.0
  O  O29  1  0.075  0.227  0.945  1.0
  O  O30  1  0.575  0.945  0.227  1.0
  O  O31  1  0.901  0.788  0.074  1.0
  P  P32  1  0.238  0.047  0.963  1.0
  P  P33  1  0.738  0.963  0.047  1.0
  P  P34  1  0.951  0.743  0.554  1.0
  P  P35  1  0.451  0.554  0.743  1.0
  Si  Si36  1  0.553  0.459  0.244  1.0
  Si  Si37  1  0.053  0.244  0.459  1.0
  Ti  Ti38  1  0.857  0.345  0.861  1.0
  Ti  Ti39  1  0.357  0.861  0.345  1.0
[/CIF]
.