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.
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°. The V(1)-O(11) bond length is 1.68 Å. The V(1)-O(4) bond length is 1.66 Å. The V(1)-O(6) bond length is 1.78 Å. The V(1)-O(8) bond length is 1.77 Å. 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°. The V(2)-O(12) bond length is 1.77 Å. The V(2)-O(2) bond length is 1.67 Å. The V(2)-O(3) bond length is 1.69 Å. The V(2)-O(5) bond length is 1.77 Å. 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°. The V(3)-O(1) bond length is 1.69 Å. The V(3)-O(10) bond length is 1.69 Å. The V(3)-O(7) bond length is 1.72 Å. The V(3)-O(9) bond length is 1.79 Å. 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. The Fe(1)-O(1) bond length is 1.96 Å. The Fe(1)-O(2) bond length is 1.95 Å. The Fe(1)-O(3) bond length is 1.94 Å. The Fe(1)-O(4) bond length is 1.98 Å. The Fe(1)-O(5) bond length is 2.09 Å. The Fe(1)-O(6) bond length is 2.09 Å. 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. The Fe(2)-O(5) bond length is 1.95 Å. The Fe(2)-O(6) bond length is 1.94 Å. The Fe(2)-O(7) bond length is 1.86 Å. The Fe(2)-O(8) bond length is 2.03 Å. The Fe(2)-O(9) bond length is 1.94 Å. 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. The Fe(3)-O(10) bond length is 1.91 Å. The Fe(3)-O(11) bond length is 1.92 Å. The Fe(3)-O(8) bond length is 2.00 Å. The Fe(3)-O(9) bond length is 2.11 Å. There is one shorter (1.95 Å) and one longer (2.13 Å) Fe(3)-O(12) bond length. 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.