The material described by TiFe3Ni2(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 three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form distorted FeO6 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 second Fe site, Fe(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form distorted FeO6 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(2)O6 octahedra. In the third Fe site, Fe(3) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form FeO6 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(2)O6 octahedra. There are two 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 Fe(1)O6 octahedra. In the second Ni site, Ni(2) 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 Fe(2)O6 octahedra, and  a faceface with one Fe(3)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) 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 Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, and  a cornercorner with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-53°. In the second P site, P(2) 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 Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, and  a cornercorner with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-51°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Fe(1), one Ni(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 3-coordinate geometry to one Fe(2), one Ni(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Fe(1) 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 Fe(3), one Ni(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(1) atom. is represented by the CIF card [CIF]
data_TiFe3Ni2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.485
_cell_length_b   8.485
_cell_length_c   8.485
_cell_angle_alpha   61.066
_cell_angle_beta   61.066
_cell_angle_gamma   61.066
_symmetry_Int_Tables_number   1
_cell_volume   442.346
_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
  Fe  Fe1  1  0.145  0.145  0.145  1.0
  Fe  Fe2  1  0.356  0.356  0.356  1.0
  Fe  Fe3  1  0.644  0.644  0.644  1.0
  Ni  Ni4  1  0.001  0.001  0.001  1.0
  Ni  Ni5  1  0.501  0.501  0.501  1.0
  P  P6  1  0.750  0.452  0.046  1.0
  P  P7  1  0.046  0.750  0.452  1.0
  P  P8  1  0.452  0.046  0.750  1.0
  P  P9  1  0.251  0.546  0.954  1.0
  P  P10  1  0.546  0.954  0.251  1.0
  P  P11  1  0.954  0.251  0.546  1.0
  O  O12  1  0.110  0.318  0.507  1.0
  O  O13  1  0.318  0.507  0.110  1.0
  O  O14  1  0.061  0.909  0.255  1.0
  O  O15  1  0.507  0.110  0.318  1.0
  O  O16  1  0.993  0.822  0.615  1.0
  O  O17  1  0.244  0.593  0.445  1.0
  O  O18  1  0.255  0.061  0.909  1.0
  O  O19  1  0.445  0.244  0.593  1.0
  O  O20  1  0.181  0.391  0.995  1.0
  O  O21  1  0.593  0.445  0.244  1.0
  O  O22  1  0.090  0.746  0.937  1.0
  O  O23  1  0.391  0.995  0.181  1.0
  O  O24  1  0.615  0.993  0.822  1.0
  O  O25  1  0.909  0.255  0.061  1.0
  O  O26  1  0.407  0.563  0.754  1.0
  O  O27  1  0.822  0.615  0.993  1.0
  O  O28  1  0.563  0.754  0.407  1.0
  O  O29  1  0.746  0.937  0.090  1.0
  O  O30  1  0.754  0.407  0.563  1.0
  O  O31  1  0.995  0.181  0.391  1.0
  O  O32  1  0.495  0.891  0.679  1.0
  O  O33  1  0.937  0.090  0.746  1.0
  O  O34  1  0.679  0.495  0.891  1.0
  O  O35  1  0.891  0.679  0.495  1.0
[/CIF]
.
The material described by TiFe3Ni2(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 three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form distorted FeO6 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 second Fe site, Fe(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form distorted FeO6 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(2)O6 octahedra. In the third Fe site, Fe(3) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form FeO6 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(2)O6 octahedra. There are two 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 Fe(1)O6 octahedra. In the second Ni site, Ni(2) 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 Fe(2)O6 octahedra, and  a faceface with one Fe(3)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) 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 Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, and  a cornercorner with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-53°. In the second P site, P(2) 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 Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, and  a cornercorner with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-51°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Fe(1), one Ni(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 3-coordinate geometry to one Fe(2), one Ni(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Fe(1) 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 Fe(3), one Ni(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(1) atom. is represented by the CIF card [CIF]
data_TiFe3Ni2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.485
_cell_length_b   8.485
_cell_length_c   8.485
_cell_angle_alpha   61.066
_cell_angle_beta   61.066
_cell_angle_gamma   61.066
_symmetry_Int_Tables_number   1
_cell_volume   442.346
_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
  Fe  Fe1  1  0.145  0.145  0.145  1.0
  Fe  Fe2  1  0.356  0.356  0.356  1.0
  Fe  Fe3  1  0.644  0.644  0.644  1.0
  Ni  Ni4  1  0.001  0.001  0.001  1.0
  Ni  Ni5  1  0.501  0.501  0.501  1.0
  P  P6  1  0.750  0.452  0.046  1.0
  P  P7  1  0.046  0.750  0.452  1.0
  P  P8  1  0.452  0.046  0.750  1.0
  P  P9  1  0.251  0.546  0.954  1.0
  P  P10  1  0.546  0.954  0.251  1.0
  P  P11  1  0.954  0.251  0.546  1.0
  O  O12  1  0.110  0.318  0.507  1.0
  O  O13  1  0.318  0.507  0.110  1.0
  O  O14  1  0.061  0.909  0.255  1.0
  O  O15  1  0.507  0.110  0.318  1.0
  O  O16  1  0.993  0.822  0.615  1.0
  O  O17  1  0.244  0.593  0.445  1.0
  O  O18  1  0.255  0.061  0.909  1.0
  O  O19  1  0.445  0.244  0.593  1.0
  O  O20  1  0.181  0.391  0.995  1.0
  O  O21  1  0.593  0.445  0.244  1.0
  O  O22  1  0.090  0.746  0.937  1.0
  O  O23  1  0.391  0.995  0.181  1.0
  O  O24  1  0.615  0.993  0.822  1.0
  O  O25  1  0.909  0.255  0.061  1.0
  O  O26  1  0.407  0.563  0.754  1.0
  O  O27  1  0.822  0.615  0.993  1.0
  O  O28  1  0.563  0.754  0.407  1.0
  O  O29  1  0.746  0.937  0.090  1.0
  O  O30  1  0.754  0.407  0.563  1.0
  O  O31  1  0.995  0.181  0.391  1.0
  O  O32  1  0.495  0.891  0.679  1.0
  O  O33  1  0.937  0.090  0.746  1.0
  O  O34  1  0.679  0.495  0.891  1.0
  O  O35  1  0.891  0.679  0.495  1.0
[/CIF]
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