V2(PO4)O crystallizes in the monoclinic C2/c space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-56°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-59°. P(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra and corners with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-42°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent V(1) and two equivalent V(2) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one V(1), one V(2), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one V(1), one V(2), and one P(1) atom.
V2(PO4)O crystallizes in the monoclinic C2/c space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-56°. Both V(1)-O(1) bond lengths are 2.05 Å. Both V(1)-O(2) bond lengths are 2.11 Å. Both V(1)-O(3) bond lengths are 2.10 Å. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-59°. Both V(2)-O(1) bond lengths are 2.12 Å. Both V(2)-O(2) bond lengths are 2.14 Å. Both V(2)-O(3) bond lengths are 2.12 Å. P(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra and corners with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-42°. Both P(1)-O(2) bond lengths are 1.55 Å. Both P(1)-O(3) bond lengths are 1.55 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent V(1) and two equivalent V(2) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one V(1), one V(2), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one V(1), one V(2), and one P(1) atom.