The material described by FeV2O4 is Spinel structured and crystallizes in the triclinic P1 space group. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(4), one O(6), one O(7), and one O(8) atom to form VO6 octahedra that share corners with three equivalent Fe(1)O4 tetrahedra, corners with three equivalent Fe(2)O4 tetrahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), one O(5), one O(7), and one O(8) atom to form VO6 octahedra that share corners with three equivalent Fe(1)O4 tetrahedra, corners with three equivalent Fe(2)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. In the third V site, V(3) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form VO6 octahedra that share corners with three equivalent Fe(1)O4 tetrahedra, corners with three equivalent Fe(2)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. In the fourth V site, V(4) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form VO6 octahedra that share corners with three equivalent Fe(1)O4 tetrahedra, corners with three equivalent Fe(2)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), one O(4), and one O(7) atom to form FeO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra, corners with three equivalent V(3)O6 octahedra, and corners with three equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-60°. In the second Fe site, Fe(2) is bonded to one O(1), one O(5), one O(6), and one O(8) atom to form FeO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra, corners with three equivalent V(3)O6 octahedra, and corners with three equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-61°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one V(1), one V(2), one V(3), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing OV3Fe trigonal pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one V(1), one V(2), one V(4), and one Fe(1) atom. In the third O site, O(3) is bonded to one V(2), one V(3), one V(4), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing OV3Fe trigonal pyramids. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one V(1), one V(3), one V(4), and one Fe(1) atom. In the fifth O site, O(5) is bonded to one V(2), one V(3), one V(4), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing OV3Fe trigonal pyramids. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one V(1), one V(3), one V(4), and one Fe(2) atom. In the seventh O site, O(7) is bonded to one V(1), one V(2), one V(3), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing OV3Fe trigonal pyramids. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one V(1), one V(2), one V(4), and one Fe(2) atom. is represented by the CIF file [CIF]
data_V2FeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.059
_cell_length_b   6.069
_cell_length_c   6.105
_cell_angle_alpha   59.697
_cell_angle_beta   60.393
_cell_angle_gamma   60.150
_symmetry_Int_Tables_number   1
_cell_volume   159.019
_cell_formula_units_Z   2
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  0.499  0.001  0.500  1.0
  V  V1  1  1.000  0.500  0.500  1.0
  V  V2  1  0.500  0.500  0.999  1.0
  V  V3  1  0.501  0.499  0.500  1.0
  Fe  Fe4  1  0.122  0.123  0.127  1.0
  Fe  Fe5  1  0.879  0.870  0.880  1.0
  O  O6  1  0.739  0.738  0.740  1.0
  O  O7  1  0.263  0.252  0.719  1.0
  O  O8  1  0.259  0.716  0.263  1.0
  O  O9  1  0.717  0.269  0.260  1.0
  O  O10  1  0.744  0.283  0.736  1.0
  O  O11  1  0.284  0.735  0.734  1.0
  O  O12  1  0.260  0.264  0.260  1.0
  O  O13  1  0.733  0.750  0.282  1.0
[/CIF]
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The material described by FeV2O4 is Spinel structured and crystallizes in the triclinic P1 space group. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(4), one O(6), one O(7), and one O(8) atom to form VO6 octahedra that share corners with three equivalent Fe(1)O4 tetrahedra, corners with three equivalent Fe(2)O4 tetrahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), one O(5), one O(7), and one O(8) atom to form VO6 octahedra that share corners with three equivalent Fe(1)O4 tetrahedra, corners with three equivalent Fe(2)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. In the third V site, V(3) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form VO6 octahedra that share corners with three equivalent Fe(1)O4 tetrahedra, corners with three equivalent Fe(2)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. In the fourth V site, V(4) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form VO6 octahedra that share corners with three equivalent Fe(1)O4 tetrahedra, corners with three equivalent Fe(2)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), one O(4), and one O(7) atom to form FeO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra, corners with three equivalent V(3)O6 octahedra, and corners with three equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-60°. In the second Fe site, Fe(2) is bonded to one O(1), one O(5), one O(6), and one O(8) atom to form FeO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra, corners with three equivalent V(3)O6 octahedra, and corners with three equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-61°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one V(1), one V(2), one V(3), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing OV3Fe trigonal pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one V(1), one V(2), one V(4), and one Fe(1) atom. In the third O site, O(3) is bonded to one V(2), one V(3), one V(4), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing OV3Fe trigonal pyramids. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one V(1), one V(3), one V(4), and one Fe(1) atom. In the fifth O site, O(5) is bonded to one V(2), one V(3), one V(4), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing OV3Fe trigonal pyramids. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one V(1), one V(3), one V(4), and one Fe(2) atom. In the seventh O site, O(7) is bonded to one V(1), one V(2), one V(3), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing OV3Fe trigonal pyramids. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one V(1), one V(2), one V(4), and one Fe(2) atom. is represented by the CIF file [CIF]
data_V2FeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.059
_cell_length_b   6.069
_cell_length_c   6.105
_cell_angle_alpha   59.697
_cell_angle_beta   60.393
_cell_angle_gamma   60.150
_symmetry_Int_Tables_number   1
_cell_volume   159.019
_cell_formula_units_Z   2
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  0.499  0.001  0.500  1.0
  V  V1  1  1.000  0.500  0.500  1.0
  V  V2  1  0.500  0.500  0.999  1.0
  V  V3  1  0.501  0.499  0.500  1.0
  Fe  Fe4  1  0.122  0.123  0.127  1.0
  Fe  Fe5  1  0.879  0.870  0.880  1.0
  O  O6  1  0.739  0.738  0.740  1.0
  O  O7  1  0.263  0.252  0.719  1.0
  O  O8  1  0.259  0.716  0.263  1.0
  O  O9  1  0.717  0.269  0.260  1.0
  O  O10  1  0.744  0.283  0.736  1.0
  O  O11  1  0.284  0.735  0.734  1.0
  O  O12  1  0.260  0.264  0.260  1.0
  O  O13  1  0.733  0.750  0.282  1.0
[/CIF]
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