The crystal structure described by TiNi5(PO4)6 crystallizes in the trigonal R3 space group. Ti(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Ni(1)O6 octahedra. There are five inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent O(2) and three equivalent O(6) atoms to form distorted NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  a faceface with one Ti(1)O6 octahedra, and  a faceface with one Ni(4)O6 octahedra. In the second Ni site, Ni(2) is bonded to three equivalent O(4) and three equivalent O(8) atoms to form NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Ni(3)O6 octahedra. In the third Ni site, Ni(3) is bonded to three equivalent O(4) and three equivalent O(7) atoms to form distorted NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  a faceface with one Ni(2)O6 octahedra, and  a faceface with one Ni(5)O6 octahedra. In the fourth Ni site, Ni(4) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Ni(1)O6 octahedra. In the fifth Ni site, Ni(5) is bonded to three equivalent O(1) and three equivalent O(7) atoms to form NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Ni(3)O6 octahedra. There are two inequivalent P sites. In the first P site, 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  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra, and  a cornercorner with one Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-54°. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra, and  a cornercorner with one Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-51°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ni(5) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ni(1), one Ni(4), 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 3-coordinate geometry to one Ni(2), one Ni(3), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ni(4) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ti(1), one Ni(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ni(3), one Ni(5), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(2) atom. is represented by the CIF card [CIF]
data_TiNi5(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.505
_cell_length_b   8.505
_cell_length_c   8.505
_cell_angle_alpha   60.911
_cell_angle_beta   60.911
_cell_angle_gamma   60.911
_symmetry_Int_Tables_number   1
_cell_volume   444.015
_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
  Ti  Ti0  1  0.855  0.855  0.855  1.0
  Ni  Ni1  1  0.001  0.001  0.001  1.0
  Ni  Ni2  1  0.360  0.360  0.360  1.0
  Ni  Ni3  1  0.501  0.501  0.501  1.0
  Ni  Ni4  1  0.143  0.143  0.143  1.0
  Ni  Ni5  1  0.642  0.642  0.642  1.0
  P  P6  1  0.749  0.047  0.452  1.0
  P  P7  1  0.047  0.452  0.749  1.0
  P  P8  1  0.452  0.749  0.047  1.0
  P  P9  1  0.547  0.252  0.953  1.0
  P  P10  1  0.953  0.547  0.252  1.0
  P  P11  1  0.252  0.953  0.547  1.0
  O  O12  1  0.898  0.493  0.671  1.0
  O  O13  1  0.493  0.671  0.898  1.0
  O  O14  1  0.671  0.898  0.493  1.0
  O  O15  1  0.910  0.055  0.257  1.0
  O  O16  1  0.824  0.987  0.614  1.0
  O  O17  1  0.598  0.247  0.445  1.0
  O  O18  1  0.055  0.257  0.910  1.0
  O  O19  1  0.247  0.445  0.598  1.0
  O  O20  1  0.390  0.185  0.993  1.0
  O  O21  1  0.445  0.598  0.247  1.0
  O  O22  1  0.746  0.089  0.937  1.0
  O  O23  1  0.993  0.390  0.185  1.0
  O  O24  1  0.987  0.614  0.824  1.0
  O  O25  1  0.257  0.910  0.055  1.0
  O  O26  1  0.564  0.406  0.752  1.0
  O  O27  1  0.614  0.824  0.987  1.0
  O  O28  1  0.752  0.564  0.406  1.0
  O  O29  1  0.937  0.746  0.089  1.0
  O  O30  1  0.406  0.752  0.564  1.0
  O  O31  1  0.185  0.993  0.390  1.0
  O  O32  1  0.089  0.937  0.746  1.0
  O  O33  1  0.321  0.106  0.511  1.0
  O  O34  1  0.511  0.321  0.106  1.0
  O  O35  1  0.106  0.511  0.321  1.0
[/CIF]
.
The crystal structure described by TiNi5(PO4)6 crystallizes in the trigonal R3 space group. Ti(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Ni(1)O6 octahedra. There are five inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent O(2) and three equivalent O(6) atoms to form distorted NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  a faceface with one Ti(1)O6 octahedra, and  a faceface with one Ni(4)O6 octahedra. In the second Ni site, Ni(2) is bonded to three equivalent O(4) and three equivalent O(8) atoms to form NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Ni(3)O6 octahedra. In the third Ni site, Ni(3) is bonded to three equivalent O(4) and three equivalent O(7) atoms to form distorted NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  a faceface with one Ni(2)O6 octahedra, and  a faceface with one Ni(5)O6 octahedra. In the fourth Ni site, Ni(4) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Ni(1)O6 octahedra. In the fifth Ni site, Ni(5) is bonded to three equivalent O(1) and three equivalent O(7) atoms to form NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Ni(3)O6 octahedra. There are two inequivalent P sites. In the first P site, 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  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra, and  a cornercorner with one Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-54°. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra, and  a cornercorner with one Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-51°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ni(5) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ni(1), one Ni(4), 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 3-coordinate geometry to one Ni(2), one Ni(3), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ni(4) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ti(1), one Ni(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ni(3), one Ni(5), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(2) atom. is represented by the CIF card [CIF]
data_TiNi5(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.505
_cell_length_b   8.505
_cell_length_c   8.505
_cell_angle_alpha   60.911
_cell_angle_beta   60.911
_cell_angle_gamma   60.911
_symmetry_Int_Tables_number   1
_cell_volume   444.015
_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
  Ti  Ti0  1  0.855  0.855  0.855  1.0
  Ni  Ni1  1  0.001  0.001  0.001  1.0
  Ni  Ni2  1  0.360  0.360  0.360  1.0
  Ni  Ni3  1  0.501  0.501  0.501  1.0
  Ni  Ni4  1  0.143  0.143  0.143  1.0
  Ni  Ni5  1  0.642  0.642  0.642  1.0
  P  P6  1  0.749  0.047  0.452  1.0
  P  P7  1  0.047  0.452  0.749  1.0
  P  P8  1  0.452  0.749  0.047  1.0
  P  P9  1  0.547  0.252  0.953  1.0
  P  P10  1  0.953  0.547  0.252  1.0
  P  P11  1  0.252  0.953  0.547  1.0
  O  O12  1  0.898  0.493  0.671  1.0
  O  O13  1  0.493  0.671  0.898  1.0
  O  O14  1  0.671  0.898  0.493  1.0
  O  O15  1  0.910  0.055  0.257  1.0
  O  O16  1  0.824  0.987  0.614  1.0
  O  O17  1  0.598  0.247  0.445  1.0
  O  O18  1  0.055  0.257  0.910  1.0
  O  O19  1  0.247  0.445  0.598  1.0
  O  O20  1  0.390  0.185  0.993  1.0
  O  O21  1  0.445  0.598  0.247  1.0
  O  O22  1  0.746  0.089  0.937  1.0
  O  O23  1  0.993  0.390  0.185  1.0
  O  O24  1  0.987  0.614  0.824  1.0
  O  O25  1  0.257  0.910  0.055  1.0
  O  O26  1  0.564  0.406  0.752  1.0
  O  O27  1  0.614  0.824  0.987  1.0
  O  O28  1  0.752  0.564  0.406  1.0
  O  O29  1  0.937  0.746  0.089  1.0
  O  O30  1  0.406  0.752  0.564  1.0
  O  O31  1  0.185  0.993  0.390  1.0
  O  O32  1  0.089  0.937  0.746  1.0
  O  O33  1  0.321  0.106  0.511  1.0
  O  O34  1  0.511  0.321  0.106  1.0
  O  O35  1  0.106  0.511  0.321  1.0
[/CIF]
.