The crystal structure described by Ti3MnNi2(PO4)6 crystallizes in the trigonal R3 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(2) and three equivalent O(5) 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. In the second Ti site, Ti(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the third Ti site, Ti(3) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form distorted TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. Mn(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form distorted MnO6 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 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 Mn(1)O6 octahedra. In the second Ni site, Ni(2) is bonded in a 6-coordinate geometry to three equivalent O(4) and three equivalent O(7) atoms. 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 Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra, and  a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-54°. 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 Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra, and  a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-53°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ti(1), one Ni(1), and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ti(2), one Ni(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mn(1), one Ni(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ti(3), one Ni(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ti(3) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti3MnNi2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.515
_cell_length_b   8.515
_cell_length_c   8.515
_cell_angle_alpha   61.170
_cell_angle_beta   61.170
_cell_angle_gamma   61.170
_symmetry_Int_Tables_number   1
_cell_volume   448.059
_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  0.143  0.143  0.143  1.0
  Ti  Ti1  1  0.354  0.354  0.354  1.0
  Ti  Ti2  1  0.646  0.646  0.646  1.0
  Mn  Mn3  1  0.856  0.856  0.856  1.0
  Ni  Ni4  1  0.998  0.998  0.998  1.0
  Ni  Ni5  1  0.499  0.499  0.499  1.0
  P  P6  1  0.543  0.255  0.953  1.0
  P  P7  1  0.953  0.543  0.255  1.0
  P  P8  1  0.255  0.953  0.543  1.0
  P  P9  1  0.753  0.050  0.450  1.0
  P  P10  1  0.050  0.450  0.753  1.0
  P  P11  1  0.450  0.753  0.050  1.0
  O  O12  1  0.338  0.109  0.479  1.0
  O  O13  1  0.479  0.338  0.109  1.0
  O  O14  1  0.909  0.060  0.250  1.0
  O  O15  1  0.109  0.479  0.338  1.0
  O  O16  1  0.820  0.023  0.597  1.0
  O  O17  1  0.589  0.246  0.427  1.0
  O  O18  1  0.060  0.250  0.909  1.0
  O  O19  1  0.246  0.427  0.589  1.0
  O  O20  1  0.380  0.186  0.002  1.0
  O  O21  1  0.427  0.589  0.246  1.0
  O  O22  1  0.736  0.103  0.951  1.0
  O  O23  1  0.002  0.380  0.186  1.0
  O  O24  1  0.023  0.597  0.820  1.0
  O  O25  1  0.250  0.909  0.060  1.0
  O  O26  1  0.551  0.415  0.757  1.0
  O  O27  1  0.597  0.820  0.023  1.0
  O  O28  1  0.757  0.551  0.415  1.0
  O  O29  1  0.951  0.736  0.103  1.0
  O  O30  1  0.415  0.757  0.551  1.0
  O  O31  1  0.186  0.002  0.380  1.0
  O  O32  1  0.881  0.503  0.688  1.0
  O  O33  1  0.103  0.951  0.736  1.0
  O  O34  1  0.503  0.688  0.881  1.0
  O  O35  1  0.688  0.881  0.503  1.0
[/CIF]
.
The crystal structure described by Ti3MnNi2(PO4)6 crystallizes in the trigonal R3 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(2) and three equivalent O(5) 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. In the second Ti site, Ti(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the third Ti site, Ti(3) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form distorted TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. Mn(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form distorted MnO6 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 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 Mn(1)O6 octahedra. In the second Ni site, Ni(2) is bonded in a 6-coordinate geometry to three equivalent O(4) and three equivalent O(7) atoms. 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 Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra, and  a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-54°. 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 Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra, and  a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-53°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ti(1), one Ni(1), and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ti(2), one Ni(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mn(1), one Ni(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ti(3), one Ni(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ti(3) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti3MnNi2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.515
_cell_length_b   8.515
_cell_length_c   8.515
_cell_angle_alpha   61.170
_cell_angle_beta   61.170
_cell_angle_gamma   61.170
_symmetry_Int_Tables_number   1
_cell_volume   448.059
_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  0.143  0.143  0.143  1.0
  Ti  Ti1  1  0.354  0.354  0.354  1.0
  Ti  Ti2  1  0.646  0.646  0.646  1.0
  Mn  Mn3  1  0.856  0.856  0.856  1.0
  Ni  Ni4  1  0.998  0.998  0.998  1.0
  Ni  Ni5  1  0.499  0.499  0.499  1.0
  P  P6  1  0.543  0.255  0.953  1.0
  P  P7  1  0.953  0.543  0.255  1.0
  P  P8  1  0.255  0.953  0.543  1.0
  P  P9  1  0.753  0.050  0.450  1.0
  P  P10  1  0.050  0.450  0.753  1.0
  P  P11  1  0.450  0.753  0.050  1.0
  O  O12  1  0.338  0.109  0.479  1.0
  O  O13  1  0.479  0.338  0.109  1.0
  O  O14  1  0.909  0.060  0.250  1.0
  O  O15  1  0.109  0.479  0.338  1.0
  O  O16  1  0.820  0.023  0.597  1.0
  O  O17  1  0.589  0.246  0.427  1.0
  O  O18  1  0.060  0.250  0.909  1.0
  O  O19  1  0.246  0.427  0.589  1.0
  O  O20  1  0.380  0.186  0.002  1.0
  O  O21  1  0.427  0.589  0.246  1.0
  O  O22  1  0.736  0.103  0.951  1.0
  O  O23  1  0.002  0.380  0.186  1.0
  O  O24  1  0.023  0.597  0.820  1.0
  O  O25  1  0.250  0.909  0.060  1.0
  O  O26  1  0.551  0.415  0.757  1.0
  O  O27  1  0.597  0.820  0.023  1.0
  O  O28  1  0.757  0.551  0.415  1.0
  O  O29  1  0.951  0.736  0.103  1.0
  O  O30  1  0.415  0.757  0.551  1.0
  O  O31  1  0.186  0.002  0.380  1.0
  O  O32  1  0.881  0.503  0.688  1.0
  O  O33  1  0.103  0.951  0.736  1.0
  O  O34  1  0.503  0.688  0.881  1.0
  O  O35  1  0.688  0.881  0.503  1.0
[/CIF]
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