LiVBO4 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(4), two equivalent O(3), and three equivalent O(1) atoms to form LiO6 octahedra that share corners with three equivalent V(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-58°. V(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form VO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-58°. B(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to three equivalent Li(1) and one V(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent V(1) and one B(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one V(1), and one B(1) atom. In the fourth O site, O(4) is bonded to one Li(1), two equivalent V(1), and one B(1) atom to form distorted corner-sharing OLiV2B tetrahedra.
LiVBO4 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(4), two equivalent O(3), and three equivalent O(1) atoms to form LiO6 octahedra that share corners with three equivalent V(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-58°. The Li(1)-O(4) bond length is 2.16 Å. Both Li(1)-O(3) bond lengths are 2.14 Å. There is one shorter (2.04 Å) and two longer (2.14 Å) Li(1)-O(1) bond lengths. V(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form VO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-58°. The V(1)-O(1) bond length is 1.68 Å. The V(1)-O(3) bond length is 2.12 Å. Both V(1)-O(2) bond lengths are 2.03 Å. Both V(1)-O(4) bond lengths are 2.09 Å. B(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. The B(1)-O(2) bond length is 1.41 Å. The B(1)-O(3) bond length is 1.34 Å. The B(1)-O(4) bond length is 1.41 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to three equivalent Li(1) and one V(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent V(1) and one B(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one V(1), and one B(1) atom. In the fourth O site, O(4) is bonded to one Li(1), two equivalent V(1), and one B(1) atom to form distorted corner-sharing OLiV2B tetrahedra.