The crystal structure described by FeVO4 crystallizes in the triclinic P-1 space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(11), one O(4), one O(6), and one O(8) atom to form VO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, and corners with two equivalent Fe(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 21-58°. In the second V site, V(2) is bonded to one O(12), one O(2), one O(3), and one O(5) atom to form VO4 tetrahedra that share corners with two equivalent Fe(3)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and  a cornercorner with one Fe(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 31-57°. In the third V site, V(3) is bonded to one O(1), one O(10), one O(7), and one O(9) atom to form VO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, and corners with two equivalent Fe(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 9-54°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share  a cornercorner with one V(3)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, corners with three equivalent V(2)O4 tetrahedra, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(5), one O(6), one O(7), one O(8), and one O(9) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one V(2)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(3)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(3)O6 octahedra. In the third Fe site, Fe(3) is bonded to one O(10), one O(11), one O(8), one O(9), and two equivalent O(12) atoms to form FeO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent V(3)O4 tetrahedra,  an edgeedge with one Fe(3)O6 octahedra, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. There are twelve inequivalent O sites. In the first O site, O(11) is bonded in a bent 150 degrees geometry to one V(1) and one Fe(3) atom. In the second O site, O(12) is bonded in a distorted trigonal planar geometry to one V(2) and two equivalent Fe(3) atoms. In the third O site, O(1) is bonded in a linear geometry to one V(3) and one Fe(1) atom. In the fourth O site, O(2) is bonded in a bent 150 degrees geometry to one V(2) and one Fe(1) atom. In the fifth O site, O(3) is bonded in a bent 150 degrees geometry to one V(2) and one Fe(1) atom. In the sixth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one Fe(1) atom. In the seventh O site, O(5) is bonded in a distorted trigonal planar geometry to one V(2), one Fe(1), and one Fe(2) atom. In the eighth O site, O(6) is bonded in a distorted trigonal planar geometry to one V(1), one Fe(1), and one Fe(2) atom. In the ninth O site, O(7) is bonded in a bent 150 degrees geometry to one V(3) and one Fe(2) atom. In the tenth O site, O(8) is bonded in a distorted trigonal planar geometry to one V(1), one Fe(2), and one Fe(3) atom. In the eleventh O site, O(9) is bonded in a distorted trigonal planar geometry to one V(3), one Fe(2), and one Fe(3) atom. In the twelfth O site, O(10) is bonded in a bent 150 degrees geometry to one V(3) and one Fe(3) atom. is represented by the CIF file [CIF]
data_VFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.722
_cell_length_b   8.042
_cell_length_c   9.368
_cell_angle_alpha   96.704
_cell_angle_beta   106.828
_cell_angle_gamma   101.534
_symmetry_Int_Tables_number   1
_cell_volume   466.674
_cell_formula_units_Z   6
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  0.006  0.997  0.257  1.0
  V  V1  1  0.994  0.003  0.743  1.0
  V  V2  1  0.200  0.602  0.343  1.0
  V  V3  1  0.800  0.398  0.657  1.0
  V  V4  1  0.522  0.300  0.126  1.0
  V  V5  1  0.478  0.700  0.874  1.0
  Fe  Fe6  1  0.757  0.694  0.412  1.0
  Fe  Fe7  1  0.243  0.306  0.588  1.0
  Fe  Fe8  1  0.466  0.888  0.211  1.0
  Fe  Fe9  1  0.534  0.112  0.789  1.0
  Fe  Fe10  1  0.974  0.305  0.014  1.0
  Fe  Fe11  1  0.026  0.695  0.986  1.0
  O  O12  1  0.646  0.487  0.252  1.0
  O  O13  1  0.354  0.513  0.748  1.0
  O  O14  1  0.255  0.437  0.427  1.0
  O  O15  1  0.745  0.563  0.573  1.0
  O  O16  1  0.053  0.703  0.427  1.0
  O  O17  1  0.947  0.297  0.573  1.0
  O  O18  1  0.161  0.096  0.431  1.0
  O  O19  1  0.839  0.904  0.569  1.0
  O  O20  1  0.451  0.739  0.360  1.0
  O  O21  1  0.549  0.261  0.640  1.0
  O  O22  1  0.761  0.868  0.263  1.0
  O  O23  1  0.239  0.132  0.737  1.0
  O  O24  1  0.525  0.126  0.217  1.0
  O  O25  1  0.475  0.874  0.783  1.0
  O  O26  1  0.151  0.873  0.177  1.0
  O  O27  1  0.849  0.127  0.823  1.0
  O  O28  1  0.357  0.728  0.019  1.0
  O  O29  1  0.643  0.272  0.981  1.0
  O  O30  1  0.263  0.298  0.037  1.0
  O  O31  1  0.737  0.702  0.963  1.0
  O  O32  1  0.951  0.149  0.153  1.0
  O  O33  1  0.049  0.851  0.847  1.0
  O  O34  1  0.055  0.529  0.148  1.0
  O  O35  1  0.945  0.471  0.852  1.0
[/CIF]
.
The crystal structure described by FeVO4 crystallizes in the triclinic P-1 space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(11), one O(4), one O(6), and one O(8) atom to form VO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, and corners with two equivalent Fe(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 21-58°. In the second V site, V(2) is bonded to one O(12), one O(2), one O(3), and one O(5) atom to form VO4 tetrahedra that share corners with two equivalent Fe(3)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and  a cornercorner with one Fe(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 31-57°. In the third V site, V(3) is bonded to one O(1), one O(10), one O(7), and one O(9) atom to form VO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, and corners with two equivalent Fe(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 9-54°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share  a cornercorner with one V(3)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, corners with three equivalent V(2)O4 tetrahedra, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(5), one O(6), one O(7), one O(8), and one O(9) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one V(2)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(3)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(3)O6 octahedra. In the third Fe site, Fe(3) is bonded to one O(10), one O(11), one O(8), one O(9), and two equivalent O(12) atoms to form FeO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent V(3)O4 tetrahedra,  an edgeedge with one Fe(3)O6 octahedra, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. There are twelve inequivalent O sites. In the first O site, O(11) is bonded in a bent 150 degrees geometry to one V(1) and one Fe(3) atom. In the second O site, O(12) is bonded in a distorted trigonal planar geometry to one V(2) and two equivalent Fe(3) atoms. In the third O site, O(1) is bonded in a linear geometry to one V(3) and one Fe(1) atom. In the fourth O site, O(2) is bonded in a bent 150 degrees geometry to one V(2) and one Fe(1) atom. In the fifth O site, O(3) is bonded in a bent 150 degrees geometry to one V(2) and one Fe(1) atom. In the sixth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one Fe(1) atom. In the seventh O site, O(5) is bonded in a distorted trigonal planar geometry to one V(2), one Fe(1), and one Fe(2) atom. In the eighth O site, O(6) is bonded in a distorted trigonal planar geometry to one V(1), one Fe(1), and one Fe(2) atom. In the ninth O site, O(7) is bonded in a bent 150 degrees geometry to one V(3) and one Fe(2) atom. In the tenth O site, O(8) is bonded in a distorted trigonal planar geometry to one V(1), one Fe(2), and one Fe(3) atom. In the eleventh O site, O(9) is bonded in a distorted trigonal planar geometry to one V(3), one Fe(2), and one Fe(3) atom. In the twelfth O site, O(10) is bonded in a bent 150 degrees geometry to one V(3) and one Fe(3) atom. is represented by the CIF file [CIF]
data_VFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.722
_cell_length_b   8.042
_cell_length_c   9.368
_cell_angle_alpha   96.704
_cell_angle_beta   106.828
_cell_angle_gamma   101.534
_symmetry_Int_Tables_number   1
_cell_volume   466.674
_cell_formula_units_Z   6
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  0.006  0.997  0.257  1.0
  V  V1  1  0.994  0.003  0.743  1.0
  V  V2  1  0.200  0.602  0.343  1.0
  V  V3  1  0.800  0.398  0.657  1.0
  V  V4  1  0.522  0.300  0.126  1.0
  V  V5  1  0.478  0.700  0.874  1.0
  Fe  Fe6  1  0.757  0.694  0.412  1.0
  Fe  Fe7  1  0.243  0.306  0.588  1.0
  Fe  Fe8  1  0.466  0.888  0.211  1.0
  Fe  Fe9  1  0.534  0.112  0.789  1.0
  Fe  Fe10  1  0.974  0.305  0.014  1.0
  Fe  Fe11  1  0.026  0.695  0.986  1.0
  O  O12  1  0.646  0.487  0.252  1.0
  O  O13  1  0.354  0.513  0.748  1.0
  O  O14  1  0.255  0.437  0.427  1.0
  O  O15  1  0.745  0.563  0.573  1.0
  O  O16  1  0.053  0.703  0.427  1.0
  O  O17  1  0.947  0.297  0.573  1.0
  O  O18  1  0.161  0.096  0.431  1.0
  O  O19  1  0.839  0.904  0.569  1.0
  O  O20  1  0.451  0.739  0.360  1.0
  O  O21  1  0.549  0.261  0.640  1.0
  O  O22  1  0.761  0.868  0.263  1.0
  O  O23  1  0.239  0.132  0.737  1.0
  O  O24  1  0.525  0.126  0.217  1.0
  O  O25  1  0.475  0.874  0.783  1.0
  O  O26  1  0.151  0.873  0.177  1.0
  O  O27  1  0.849  0.127  0.823  1.0
  O  O28  1  0.357  0.728  0.019  1.0
  O  O29  1  0.643  0.272  0.981  1.0
  O  O30  1  0.263  0.298  0.037  1.0
  O  O31  1  0.737  0.702  0.963  1.0
  O  O32  1  0.951  0.149  0.153  1.0
  O  O33  1  0.049  0.851  0.847  1.0
  O  O34  1  0.055  0.529  0.148  1.0
  O  O35  1  0.945  0.471  0.852  1.0
[/CIF]
.