The material structure described by V2CrFe3(PO4)6 crystallizes in the trigonal R3 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to three equivalent O(2) and three equivalent O(6) atoms to form distorted VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  a faceface with one Cr(1)O6 octahedra, and  a faceface with one Fe(2)O6 octahedra. In the second V site, V(2) is bonded to three equivalent O(4) and three equivalent O(7) atoms to form distorted VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  a faceface with one Fe(1)O6 octahedra, and  a faceface with one Fe(3)O6 octahedra. Cr(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form CrO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one V(1)O6 octahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(4) and three equivalent O(8) 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 V(2)O6 octahedra. In the second Fe site, Fe(2) 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 V(1)O6 octahedra. In the third Fe site, Fe(3) is bonded to three equivalent O(1) and three equivalent O(7) 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 V(2)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 V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-53°. 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 Cr(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-54°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one V(1), one Fe(2), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one V(2), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one V(1), one Cr(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one V(2), one Fe(3), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. is represented by the CIF card [CIF]
data_V2CrFe3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.436
_cell_length_b   8.436
_cell_length_c   8.436
_cell_angle_alpha   61.667
_cell_angle_beta   61.667
_cell_angle_gamma   61.667
_symmetry_Int_Tables_number   1
_cell_volume   440.353
_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  0.999  0.999  0.999  1.0
  V  V1  1  0.500  0.500  0.500  1.0
  Cr  Cr2  1  0.142  0.142  0.142  1.0
  Fe  Fe3  1  0.647  0.647  0.647  1.0
  Fe  Fe4  1  0.854  0.854  0.854  1.0
  Fe  Fe5  1  0.353  0.353  0.353  1.0
  P  P6  1  0.953  0.250  0.544  1.0
  P  P7  1  0.544  0.953  0.250  1.0
  P  P8  1  0.250  0.544  0.953  1.0
  P  P9  1  0.750  0.453  0.049  1.0
  P  P10  1  0.453  0.049  0.750  1.0
  P  P11  1  0.049  0.750  0.453  1.0
  O  O12  1  0.505  0.107  0.324  1.0
  O  O13  1  0.324  0.505  0.107  1.0
  O  O14  1  0.107  0.324  0.505  1.0
  O  O15  1  0.938  0.096  0.748  1.0
  O  O16  1  0.994  0.180  0.390  1.0
  O  O17  1  0.751  0.406  0.560  1.0
  O  O18  1  0.748  0.938  0.096  1.0
  O  O19  1  0.560  0.751  0.406  1.0
  O  O20  1  0.822  0.608  0.007  1.0
  O  O21  1  0.406  0.560  0.751  1.0
  O  O22  1  0.906  0.250  0.063  1.0
  O  O23  1  0.608  0.007  0.822  1.0
  O  O24  1  0.390  0.994  0.180  1.0
  O  O25  1  0.096  0.748  0.938  1.0
  O  O26  1  0.596  0.438  0.251  1.0
  O  O27  1  0.180  0.390  0.994  1.0
  O  O28  1  0.438  0.251  0.596  1.0
  O  O29  1  0.250  0.063  0.906  1.0
  O  O30  1  0.251  0.596  0.438  1.0
  O  O31  1  0.007  0.822  0.608  1.0
  O  O32  1  0.063  0.906  0.250  1.0
  O  O33  1  0.894  0.680  0.493  1.0
  O  O34  1  0.680  0.493  0.894  1.0
  O  O35  1  0.493  0.894  0.680  1.0
[/CIF]
.
The material structure described by V2CrFe3(PO4)6 crystallizes in the trigonal R3 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to three equivalent O(2) and three equivalent O(6) atoms to form distorted VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  a faceface with one Cr(1)O6 octahedra, and  a faceface with one Fe(2)O6 octahedra. In the second V site, V(2) is bonded to three equivalent O(4) and three equivalent O(7) atoms to form distorted VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  a faceface with one Fe(1)O6 octahedra, and  a faceface with one Fe(3)O6 octahedra. Cr(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form CrO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one V(1)O6 octahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(4) and three equivalent O(8) 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 V(2)O6 octahedra. In the second Fe site, Fe(2) 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 V(1)O6 octahedra. In the third Fe site, Fe(3) is bonded to three equivalent O(1) and three equivalent O(7) 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 V(2)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 V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-53°. 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 Cr(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-54°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one V(1), one Fe(2), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one V(2), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one V(1), one Cr(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one V(2), one Fe(3), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. is represented by the CIF card [CIF]
data_V2CrFe3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.436
_cell_length_b   8.436
_cell_length_c   8.436
_cell_angle_alpha   61.667
_cell_angle_beta   61.667
_cell_angle_gamma   61.667
_symmetry_Int_Tables_number   1
_cell_volume   440.353
_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  0.999  0.999  0.999  1.0
  V  V1  1  0.500  0.500  0.500  1.0
  Cr  Cr2  1  0.142  0.142  0.142  1.0
  Fe  Fe3  1  0.647  0.647  0.647  1.0
  Fe  Fe4  1  0.854  0.854  0.854  1.0
  Fe  Fe5  1  0.353  0.353  0.353  1.0
  P  P6  1  0.953  0.250  0.544  1.0
  P  P7  1  0.544  0.953  0.250  1.0
  P  P8  1  0.250  0.544  0.953  1.0
  P  P9  1  0.750  0.453  0.049  1.0
  P  P10  1  0.453  0.049  0.750  1.0
  P  P11  1  0.049  0.750  0.453  1.0
  O  O12  1  0.505  0.107  0.324  1.0
  O  O13  1  0.324  0.505  0.107  1.0
  O  O14  1  0.107  0.324  0.505  1.0
  O  O15  1  0.938  0.096  0.748  1.0
  O  O16  1  0.994  0.180  0.390  1.0
  O  O17  1  0.751  0.406  0.560  1.0
  O  O18  1  0.748  0.938  0.096  1.0
  O  O19  1  0.560  0.751  0.406  1.0
  O  O20  1  0.822  0.608  0.007  1.0
  O  O21  1  0.406  0.560  0.751  1.0
  O  O22  1  0.906  0.250  0.063  1.0
  O  O23  1  0.608  0.007  0.822  1.0
  O  O24  1  0.390  0.994  0.180  1.0
  O  O25  1  0.096  0.748  0.938  1.0
  O  O26  1  0.596  0.438  0.251  1.0
  O  O27  1  0.180  0.390  0.994  1.0
  O  O28  1  0.438  0.251  0.596  1.0
  O  O29  1  0.250  0.063  0.906  1.0
  O  O30  1  0.251  0.596  0.438  1.0
  O  O31  1  0.007  0.822  0.608  1.0
  O  O32  1  0.063  0.906  0.250  1.0
  O  O33  1  0.894  0.680  0.493  1.0
  O  O34  1  0.680  0.493  0.894  1.0
  O  O35  1  0.493  0.894  0.680  1.0
[/CIF]
.