The material described by NaTiSn(PO4)3 crystallizes in the trigonal R3c space group. Na(1) is bonded in a distorted hexagonal planar geometry to three equivalent O(1) and three equivalent O(2) atoms. Ti(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. Sn(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form SnO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), 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 Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-36°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Ti(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one Sn(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Sn(1) and one P(1) atom. is represented by the CIF card [CIF]
data_NaTiSn(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.000
_cell_length_b   9.000
_cell_length_c   9.000
_cell_angle_alpha   57.669
_cell_angle_beta   57.669
_cell_angle_gamma   57.669
_symmetry_Int_Tables_number   1
_cell_volume   487.804
_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  0.501  0.501  0.501  1.0
  Na  Na1  1  0.001  0.001  0.001  1.0
  Ti  Ti2  1  0.645  0.645  0.645  1.0
  Ti  Ti3  1  0.145  0.145  0.145  1.0
  Sn  Sn4  1  0.353  0.353  0.353  1.0
  Sn  Sn5  1  0.853  0.853  0.853  1.0
  P  P6  1  0.459  0.038  0.751  1.0
  P  P7  1  0.038  0.751  0.459  1.0
  P  P8  1  0.751  0.459  0.038  1.0
  P  P9  1  0.959  0.251  0.538  1.0
  P  P10  1  0.251  0.538  0.959  1.0
  P  P11  1  0.538  0.959  0.251  1.0
  O  O12  1  0.561  0.780  0.426  1.0
  O  O13  1  0.780  0.426  0.561  1.0
  O  O14  1  0.426  0.561  0.780  1.0
  O  O15  1  0.061  0.926  0.280  1.0
  O  O16  1  0.926  0.280  0.061  1.0
  O  O17  1  0.280  0.061  0.926  1.0
  O  O18  1  0.433  0.221  0.581  1.0
  O  O19  1  0.221  0.581  0.433  1.0
  O  O20  1  0.581  0.433  0.221  1.0
  O  O21  1  0.933  0.081  0.721  1.0
  O  O22  1  0.081  0.721  0.933  1.0
  O  O23  1  0.721  0.933  0.081  1.0
  O  O24  1  0.498  0.867  0.718  1.0
  O  O25  1  0.867  0.718  0.498  1.0
  O  O26  1  0.718  0.498  0.867  1.0
  O  O27  1  0.998  0.218  0.367  1.0
  O  O28  1  0.218  0.367  0.998  1.0
  O  O29  1  0.367  0.998  0.218  1.0
  O  O30  1  0.517  0.124  0.278  1.0
  O  O31  1  0.124  0.278  0.517  1.0
  O  O32  1  0.278  0.517  0.124  1.0
  O  O33  1  0.017  0.778  0.624  1.0
  O  O34  1  0.778  0.624  0.017  1.0
  O  O35  1  0.624  0.017  0.778  1.0
[/CIF]
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The material described by NaTiSn(PO4)3 crystallizes in the trigonal R3c space group. Na(1) is bonded in a distorted hexagonal planar geometry to three equivalent O(1) and three equivalent O(2) atoms. Ti(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. Sn(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form SnO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), 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 Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-36°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Ti(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one Sn(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Sn(1) and one P(1) atom. is represented by the CIF card [CIF]
data_NaTiSn(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.000
_cell_length_b   9.000
_cell_length_c   9.000
_cell_angle_alpha   57.669
_cell_angle_beta   57.669
_cell_angle_gamma   57.669
_symmetry_Int_Tables_number   1
_cell_volume   487.804
_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  0.501  0.501  0.501  1.0
  Na  Na1  1  0.001  0.001  0.001  1.0
  Ti  Ti2  1  0.645  0.645  0.645  1.0
  Ti  Ti3  1  0.145  0.145  0.145  1.0
  Sn  Sn4  1  0.353  0.353  0.353  1.0
  Sn  Sn5  1  0.853  0.853  0.853  1.0
  P  P6  1  0.459  0.038  0.751  1.0
  P  P7  1  0.038  0.751  0.459  1.0
  P  P8  1  0.751  0.459  0.038  1.0
  P  P9  1  0.959  0.251  0.538  1.0
  P  P10  1  0.251  0.538  0.959  1.0
  P  P11  1  0.538  0.959  0.251  1.0
  O  O12  1  0.561  0.780  0.426  1.0
  O  O13  1  0.780  0.426  0.561  1.0
  O  O14  1  0.426  0.561  0.780  1.0
  O  O15  1  0.061  0.926  0.280  1.0
  O  O16  1  0.926  0.280  0.061  1.0
  O  O17  1  0.280  0.061  0.926  1.0
  O  O18  1  0.433  0.221  0.581  1.0
  O  O19  1  0.221  0.581  0.433  1.0
  O  O20  1  0.581  0.433  0.221  1.0
  O  O21  1  0.933  0.081  0.721  1.0
  O  O22  1  0.081  0.721  0.933  1.0
  O  O23  1  0.721  0.933  0.081  1.0
  O  O24  1  0.498  0.867  0.718  1.0
  O  O25  1  0.867  0.718  0.498  1.0
  O  O26  1  0.718  0.498  0.867  1.0
  O  O27  1  0.998  0.218  0.367  1.0
  O  O28  1  0.218  0.367  0.998  1.0
  O  O29  1  0.367  0.998  0.218  1.0
  O  O30  1  0.517  0.124  0.278  1.0
  O  O31  1  0.124  0.278  0.517  1.0
  O  O32  1  0.278  0.517  0.124  1.0
  O  O33  1  0.017  0.778  0.624  1.0
  O  O34  1  0.778  0.624  0.017  1.0
  O  O35  1  0.624  0.017  0.778  1.0
[/CIF]
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