LiVBO3 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form LiO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-90°. V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent V(1), and one B(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent V(1), and one B(1) atom to form distorted edge-sharing OLiV2B trigonal pyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Li(1), two equivalent V(1), and one B(1) atom.
LiVBO3 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form LiO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-90°. The Li(1)-O(1) bond length is 1.95 Å. The Li(1)-O(2) bond length is 1.88 Å. There is one shorter (2.02 Å) and one longer (2.08 Å) Li(1)-O(3) bond length. V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. There is one shorter (2.16 Å) and one longer (2.20 Å) V(1)-O(1) bond length. There is one shorter (2.15 Å) and one longer (2.16 Å) V(1)-O(2) bond length. There is one shorter (2.28 Å) and one longer (2.41 Å) V(1)-O(3) bond length. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The B(1)-O(1) bond length is 1.38 Å. The B(1)-O(2) bond length is 1.39 Å. The B(1)-O(3) bond length is 1.40 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent V(1), and one B(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent V(1), and one B(1) atom to form distorted edge-sharing OLiV2B trigonal pyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Li(1), two equivalent V(1), and one B(1) atom.