LiVPO4 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form distorted LiO4 tetrahedra that share corners with six equivalent V(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 73-79°. 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 six equivalent Li(1)O4 tetrahedra, corners with six equivalent P(1)O4 tetrahedra, and edges with two equivalent V(1)O6 octahedra. P(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with six equivalent V(1)O6 octahedra and corners with four equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-55°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent V(1), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLiV2P tetrahedra. In the second O site, O(2) is bonded to one Li(1), two equivalent V(1), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLiV2P trigonal pyramids. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one P(1) atom.
LiVPO4 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form distorted LiO4 tetrahedra that share corners with six equivalent V(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 73-79°. The Li(1)-O(1) bond length is 2.04 Å. The Li(1)-O(2) bond length is 2.25 Å. Both Li(1)-O(3) bond lengths are 2.04 Å. 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 six equivalent Li(1)O4 tetrahedra, corners with six equivalent P(1)O4 tetrahedra, and edges with two equivalent V(1)O6 octahedra. Both V(1)-O(1) bond lengths are 2.29 Å. Both V(1)-O(2) bond lengths are 2.18 Å. Both V(1)-O(3) bond lengths are 2.12 Å. P(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with six equivalent V(1)O6 octahedra and corners with four equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-55°. The P(1)-O(1) bond length is 1.58 Å. The P(1)-O(2) bond length is 1.58 Å. Both P(1)-O(3) bond lengths are 1.54 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent V(1), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLiV2P tetrahedra. In the second O site, O(2) is bonded to one Li(1), two equivalent V(1), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLiV2P trigonal pyramids. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one P(1) atom.