The material structure described by CaTi4(PO4)6 crystallizes in the trigonal R-3 space group. Ca(1) is bonded in a distorted hexagonal planar geometry to six equivalent O(2) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form TiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. In the second Ti site, Ti(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form TiO6 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 Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-40°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Ti(2), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. is represented by the CIF card [CIF]
data_CaTi4(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.872
_cell_length_b   8.872
_cell_length_c   8.872
_cell_angle_alpha   57.702
_cell_angle_beta   57.702
_cell_angle_gamma   57.702
_symmetry_Int_Tables_number   1
_cell_volume   467.680
_cell_formula_units_Z   1
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
  Ca  Ca0  1  0.000  0.000  0.000  1.0
  Ti  Ti1  1  0.640  0.640  0.640  1.0
  Ti  Ti2  1  0.852  0.852  0.852  1.0
  Ti  Ti3  1  0.148  0.148  0.148  1.0
  Ti  Ti4  1  0.360  0.360  0.360  1.0
  P  P5  1  0.753  0.030  0.460  1.0
  P  P6  1  0.460  0.753  0.030  1.0
  P  P7  1  0.030  0.460  0.753  1.0
  P  P8  1  0.247  0.970  0.540  1.0
  P  P9  1  0.540  0.247  0.970  1.0
  P  P10  1  0.970  0.540  0.247  1.0
  O  O11  1  0.461  0.563  0.197  1.0
  O  O12  1  0.197  0.461  0.563  1.0
  O  O13  1  0.563  0.197  0.461  1.0
  O  O14  1  0.539  0.437  0.803  1.0
  O  O15  1  0.803  0.539  0.437  1.0
  O  O16  1  0.437  0.803  0.539  1.0
  O  O17  1  0.089  0.918  0.735  1.0
  O  O18  1  0.735  0.089  0.918  1.0
  O  O19  1  0.918  0.735  0.089  1.0
  O  O20  1  0.911  0.082  0.265  1.0
  O  O21  1  0.265  0.911  0.082  1.0
  O  O22  1  0.005  0.379  0.197  1.0
  O  O23  1  0.379  0.197  0.005  1.0
  O  O24  1  0.197  0.005  0.379  1.0
  O  O25  1  0.995  0.621  0.803  1.0
  O  O26  1  0.621  0.803  0.995  1.0
  O  O27  1  0.803  0.995  0.621  1.0
  O  O28  1  0.485  0.746  0.849  1.0
  O  O29  1  0.746  0.849  0.485  1.0
  O  O30  1  0.849  0.485  0.746  1.0
  O  O31  1  0.515  0.254  0.151  1.0
  O  O32  1  0.254  0.151  0.515  1.0
  O  O33  1  0.151  0.515  0.254  1.0
  O  O34  1  0.082  0.265  0.911  1.0
[/CIF]
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The material structure described by CaTi4(PO4)6 crystallizes in the trigonal R-3 space group. Ca(1) is bonded in a distorted hexagonal planar geometry to six equivalent O(2) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form TiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. In the second Ti site, Ti(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form TiO6 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 Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-40°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Ti(2), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. is represented by the CIF card [CIF]
data_CaTi4(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.872
_cell_length_b   8.872
_cell_length_c   8.872
_cell_angle_alpha   57.702
_cell_angle_beta   57.702
_cell_angle_gamma   57.702
_symmetry_Int_Tables_number   1
_cell_volume   467.680
_cell_formula_units_Z   1
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
  Ca  Ca0  1  0.000  0.000  0.000  1.0
  Ti  Ti1  1  0.640  0.640  0.640  1.0
  Ti  Ti2  1  0.852  0.852  0.852  1.0
  Ti  Ti3  1  0.148  0.148  0.148  1.0
  Ti  Ti4  1  0.360  0.360  0.360  1.0
  P  P5  1  0.753  0.030  0.460  1.0
  P  P6  1  0.460  0.753  0.030  1.0
  P  P7  1  0.030  0.460  0.753  1.0
  P  P8  1  0.247  0.970  0.540  1.0
  P  P9  1  0.540  0.247  0.970  1.0
  P  P10  1  0.970  0.540  0.247  1.0
  O  O11  1  0.461  0.563  0.197  1.0
  O  O12  1  0.197  0.461  0.563  1.0
  O  O13  1  0.563  0.197  0.461  1.0
  O  O14  1  0.539  0.437  0.803  1.0
  O  O15  1  0.803  0.539  0.437  1.0
  O  O16  1  0.437  0.803  0.539  1.0
  O  O17  1  0.089  0.918  0.735  1.0
  O  O18  1  0.735  0.089  0.918  1.0
  O  O19  1  0.918  0.735  0.089  1.0
  O  O20  1  0.911  0.082  0.265  1.0
  O  O21  1  0.265  0.911  0.082  1.0
  O  O22  1  0.005  0.379  0.197  1.0
  O  O23  1  0.379  0.197  0.005  1.0
  O  O24  1  0.197  0.005  0.379  1.0
  O  O25  1  0.995  0.621  0.803  1.0
  O  O26  1  0.621  0.803  0.995  1.0
  O  O27  1  0.803  0.995  0.621  1.0
  O  O28  1  0.485  0.746  0.849  1.0
  O  O29  1  0.746  0.849  0.485  1.0
  O  O30  1  0.849  0.485  0.746  1.0
  O  O31  1  0.515  0.254  0.151  1.0
  O  O32  1  0.254  0.151  0.515  1.0
  O  O33  1  0.151  0.515  0.254  1.0
  O  O34  1  0.082  0.265  0.911  1.0
[/CIF]
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