The compound described by V3FeNi2(PO4)6 crystallizes in the trigonal R3 space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to three equivalent O(4) and three equivalent O(8) atoms to form VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the second V site, V(2) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form VO6 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 third V site, V(3) is bonded to three equivalent O(1) and three equivalent O(7) atoms to form VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. Fe(1) is bonded to three equivalent O(3) and three equivalent O(6) 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(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 V(2)O6 octahedra, and  a faceface with one Fe(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(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, and  a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-49°. 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 V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, and  a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-50°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(3) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one V(2), 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 Fe(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one V(1), 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 V(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Fe(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 V(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 V(1) and one P(2) atom. is represented by the CIF card [CIF]
data_V3FeNi2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.456
_cell_length_b   8.456
_cell_length_c   8.456
_cell_angle_alpha   61.220
_cell_angle_beta   61.220
_cell_angle_gamma   61.220
_symmetry_Int_Tables_number   1
_cell_volume   439.270
_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
  V  V0  1  0.357  0.357  0.357  1.0
  V  V1  1  0.142  0.142  0.142  1.0
  V  V2  1  0.642  0.642  0.642  1.0
  Fe  Fe3  1  0.856  0.856  0.856  1.0
  Ni  Ni4  1  0.999  0.999  0.999  1.0
  Ni  Ni5  1  0.500  0.500  0.500  1.0
  P  P6  1  0.750  0.044  0.455  1.0
  P  P7  1  0.044  0.455  0.750  1.0
  P  P8  1  0.455  0.750  0.044  1.0
  P  P9  1  0.545  0.250  0.956  1.0
  P  P10  1  0.956  0.545  0.250  1.0
  P  P11  1  0.250  0.956  0.545  1.0
  O  O12  1  0.884  0.496  0.684  1.0
  O  O13  1  0.496  0.684  0.884  1.0
  O  O14  1  0.684  0.884  0.496  1.0
  O  O15  1  0.909  0.060  0.256  1.0
  O  O16  1  0.816  0.007  0.612  1.0
  O  O17  1  0.589  0.243  0.438  1.0
  O  O18  1  0.060  0.256  0.909  1.0
  O  O19  1  0.243  0.438  0.589  1.0
  O  O20  1  0.386  0.184  0.996  1.0
  O  O21  1  0.438  0.589  0.243  1.0
  O  O22  1  0.742  0.092  0.945  1.0
  O  O23  1  0.996  0.386  0.184  1.0
  O  O24  1  0.007  0.612  0.816  1.0
  O  O25  1  0.256  0.909  0.060  1.0
  O  O26  1  0.560  0.411  0.757  1.0
  O  O27  1  0.612  0.816  0.007  1.0
  O  O28  1  0.757  0.560  0.411  1.0
  O  O29  1  0.945  0.742  0.092  1.0
  O  O30  1  0.411  0.757  0.560  1.0
  O  O31  1  0.184  0.996  0.386  1.0
  O  O32  1  0.092  0.945  0.742  1.0
  O  O33  1  0.323  0.114  0.500  1.0
  O  O34  1  0.500  0.323  0.114  1.0
  O  O35  1  0.114  0.500  0.323  1.0
[/CIF]
.
The compound described by V3FeNi2(PO4)6 crystallizes in the trigonal R3 space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to three equivalent O(4) and three equivalent O(8) atoms to form VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the second V site, V(2) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form VO6 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 third V site, V(3) is bonded to three equivalent O(1) and three equivalent O(7) atoms to form VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. Fe(1) is bonded to three equivalent O(3) and three equivalent O(6) 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(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 V(2)O6 octahedra, and  a faceface with one Fe(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(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, and  a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-49°. 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 V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, and  a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-50°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(3) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one V(2), 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 Fe(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one V(1), 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 V(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Fe(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 V(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 V(1) and one P(2) atom. is represented by the CIF card [CIF]
data_V3FeNi2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.456
_cell_length_b   8.456
_cell_length_c   8.456
_cell_angle_alpha   61.220
_cell_angle_beta   61.220
_cell_angle_gamma   61.220
_symmetry_Int_Tables_number   1
_cell_volume   439.270
_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
  V  V0  1  0.357  0.357  0.357  1.0
  V  V1  1  0.142  0.142  0.142  1.0
  V  V2  1  0.642  0.642  0.642  1.0
  Fe  Fe3  1  0.856  0.856  0.856  1.0
  Ni  Ni4  1  0.999  0.999  0.999  1.0
  Ni  Ni5  1  0.500  0.500  0.500  1.0
  P  P6  1  0.750  0.044  0.455  1.0
  P  P7  1  0.044  0.455  0.750  1.0
  P  P8  1  0.455  0.750  0.044  1.0
  P  P9  1  0.545  0.250  0.956  1.0
  P  P10  1  0.956  0.545  0.250  1.0
  P  P11  1  0.250  0.956  0.545  1.0
  O  O12  1  0.884  0.496  0.684  1.0
  O  O13  1  0.496  0.684  0.884  1.0
  O  O14  1  0.684  0.884  0.496  1.0
  O  O15  1  0.909  0.060  0.256  1.0
  O  O16  1  0.816  0.007  0.612  1.0
  O  O17  1  0.589  0.243  0.438  1.0
  O  O18  1  0.060  0.256  0.909  1.0
  O  O19  1  0.243  0.438  0.589  1.0
  O  O20  1  0.386  0.184  0.996  1.0
  O  O21  1  0.438  0.589  0.243  1.0
  O  O22  1  0.742  0.092  0.945  1.0
  O  O23  1  0.996  0.386  0.184  1.0
  O  O24  1  0.007  0.612  0.816  1.0
  O  O25  1  0.256  0.909  0.060  1.0
  O  O26  1  0.560  0.411  0.757  1.0
  O  O27  1  0.612  0.816  0.007  1.0
  O  O28  1  0.757  0.560  0.411  1.0
  O  O29  1  0.945  0.742  0.092  1.0
  O  O30  1  0.411  0.757  0.560  1.0
  O  O31  1  0.184  0.996  0.386  1.0
  O  O32  1  0.092  0.945  0.742  1.0
  O  O33  1  0.323  0.114  0.500  1.0
  O  O34  1  0.500  0.323  0.114  1.0
  O  O35  1  0.114  0.500  0.323  1.0
[/CIF]
.