The compound described by TiNi3Sb2(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 and corners with three equivalent P(2)O4 tetrahedra. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form distorted NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the second Ni site, Ni(2) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(4) atoms. In the third Ni site, Ni(3) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form distorted 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 Sb(2)O6 octahedra. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(6) atoms. In the second Sb site, Sb(2) is bonded to three equivalent O(4) and three equivalent O(7) atoms to form distorted SbO6 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(5), one O(6), and one O(7) 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(3)O6 octahedra, and  a cornercorner with one Sb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-53°. In the second P site, P(2) is bonded to one O(2), one O(3), one O(4), 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(3)O6 octahedra, and  a cornercorner with one Sb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-47°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ni(1), one Sb(1), and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ni(2), one Sb(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ti(1), one Sb(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ni(3), one Sb(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ni(3) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiNi3Sb2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.673
_cell_length_b   8.673
_cell_length_c   8.673
_cell_angle_alpha   60.364
_cell_angle_beta   60.364
_cell_angle_gamma   60.364
_symmetry_Int_Tables_number   1
_cell_volume   465.139
_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  0.856  0.856  0.856  1.0
  Ni  Ni1  1  0.152  0.152  0.152  1.0
  Ni  Ni2  1  0.348  0.348  0.348  1.0
  Ni  Ni3  1  0.648  0.648  0.648  1.0
  Sb  Sb4  1  0.012  0.012  0.012  1.0
  Sb  Sb5  1  0.502  0.502  0.502  1.0
  P  P6  1  0.540  0.246  0.952  1.0
  P  P7  1  0.952  0.540  0.246  1.0
  P  P8  1  0.246  0.952  0.540  1.0
  P  P9  1  0.749  0.045  0.461  1.0
  P  P10  1  0.045  0.461  0.749  1.0
  P  P11  1  0.461  0.749  0.045  1.0
  O  O12  1  0.310  0.100  0.515  1.0
  O  O13  1  0.515  0.310  0.100  1.0
  O  O14  1  0.905  0.077  0.263  1.0
  O  O15  1  0.100  0.515  0.310  1.0
  O  O16  1  0.822  0.990  0.616  1.0
  O  O17  1  0.589  0.248  0.456  1.0
  O  O18  1  0.077  0.263  0.905  1.0
  O  O19  1  0.248  0.456  0.589  1.0
  O  O20  1  0.389  0.188  0.982  1.0
  O  O21  1  0.456  0.589  0.248  1.0
  O  O22  1  0.739  0.091  0.919  1.0
  O  O23  1  0.982  0.389  0.188  1.0
  O  O24  1  0.990  0.616  0.822  1.0
  O  O25  1  0.263  0.905  0.077  1.0
  O  O26  1  0.563  0.410  0.746  1.0
  O  O27  1  0.616  0.822  0.990  1.0
  O  O28  1  0.746  0.563  0.410  1.0
  O  O29  1  0.919  0.739  0.091  1.0
  O  O30  1  0.410  0.746  0.563  1.0
  O  O31  1  0.188  0.982  0.389  1.0
  O  O32  1  0.904  0.491  0.675  1.0
  O  O33  1  0.091  0.919  0.739  1.0
  O  O34  1  0.491  0.675  0.904  1.0
  O  O35  1  0.675  0.904  0.491  1.0
[/CIF]
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The compound described by TiNi3Sb2(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 and corners with three equivalent P(2)O4 tetrahedra. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form distorted NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the second Ni site, Ni(2) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(4) atoms. In the third Ni site, Ni(3) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form distorted 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 Sb(2)O6 octahedra. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(6) atoms. In the second Sb site, Sb(2) is bonded to three equivalent O(4) and three equivalent O(7) atoms to form distorted SbO6 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(5), one O(6), and one O(7) 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(3)O6 octahedra, and  a cornercorner with one Sb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-53°. In the second P site, P(2) is bonded to one O(2), one O(3), one O(4), 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(3)O6 octahedra, and  a cornercorner with one Sb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-47°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ni(1), one Sb(1), and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ni(2), one Sb(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ti(1), one Sb(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ni(3), one Sb(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ni(3) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiNi3Sb2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.673
_cell_length_b   8.673
_cell_length_c   8.673
_cell_angle_alpha   60.364
_cell_angle_beta   60.364
_cell_angle_gamma   60.364
_symmetry_Int_Tables_number   1
_cell_volume   465.139
_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  0.856  0.856  0.856  1.0
  Ni  Ni1  1  0.152  0.152  0.152  1.0
  Ni  Ni2  1  0.348  0.348  0.348  1.0
  Ni  Ni3  1  0.648  0.648  0.648  1.0
  Sb  Sb4  1  0.012  0.012  0.012  1.0
  Sb  Sb5  1  0.502  0.502  0.502  1.0
  P  P6  1  0.540  0.246  0.952  1.0
  P  P7  1  0.952  0.540  0.246  1.0
  P  P8  1  0.246  0.952  0.540  1.0
  P  P9  1  0.749  0.045  0.461  1.0
  P  P10  1  0.045  0.461  0.749  1.0
  P  P11  1  0.461  0.749  0.045  1.0
  O  O12  1  0.310  0.100  0.515  1.0
  O  O13  1  0.515  0.310  0.100  1.0
  O  O14  1  0.905  0.077  0.263  1.0
  O  O15  1  0.100  0.515  0.310  1.0
  O  O16  1  0.822  0.990  0.616  1.0
  O  O17  1  0.589  0.248  0.456  1.0
  O  O18  1  0.077  0.263  0.905  1.0
  O  O19  1  0.248  0.456  0.589  1.0
  O  O20  1  0.389  0.188  0.982  1.0
  O  O21  1  0.456  0.589  0.248  1.0
  O  O22  1  0.739  0.091  0.919  1.0
  O  O23  1  0.982  0.389  0.188  1.0
  O  O24  1  0.990  0.616  0.822  1.0
  O  O25  1  0.263  0.905  0.077  1.0
  O  O26  1  0.563  0.410  0.746  1.0
  O  O27  1  0.616  0.822  0.990  1.0
  O  O28  1  0.746  0.563  0.410  1.0
  O  O29  1  0.919  0.739  0.091  1.0
  O  O30  1  0.410  0.746  0.563  1.0
  O  O31  1  0.188  0.982  0.389  1.0
  O  O32  1  0.904  0.491  0.675  1.0
  O  O33  1  0.091  0.919  0.739  1.0
  O  O34  1  0.491  0.675  0.904  1.0
  O  O35  1  0.675  0.904  0.491  1.0
[/CIF]
.