LiVB2O5 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a 4-coordinate geometry to one O(4), one O(5), and two equivalent O(2) atoms. V(1) is bonded to one O(2), one O(5), two equivalent O(1), and two equivalent O(4) atoms to form edge-sharing VO6 octahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(5) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent V(1) and one B(1) atom. In the second O site, O(2) is bonded to two equivalent Li(1), one V(1), and one B(1) atom to form distorted edge-sharing OLi2VB trigonal pyramids. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one B(1) and one B(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), two equivalent V(1), and one B(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one B(2) atom.
LiVB2O5 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a 4-coordinate geometry to one O(4), one O(5), and two equivalent O(2) atoms. The Li(1)-O(4) bond length is 2.39 Å. The Li(1)-O(5) bond length is 2.12 Å. There is one shorter (2.14 Å) and one longer (2.17 Å) Li(1)-O(2) bond length. V(1) is bonded to one O(2), one O(5), two equivalent O(1), and two equivalent O(4) atoms to form edge-sharing VO6 octahedra. The V(1)-O(2) bond length is 2.05 Å. The V(1)-O(5) bond length is 2.02 Å. There is one shorter (2.00 Å) and one longer (2.12 Å) V(1)-O(1) bond length. There is one shorter (2.00 Å) and one longer (2.13 Å) V(1)-O(4) bond length. There are two inequivalent B sites. In the first B site, 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 1.36 Å. The B(1)-O(3) bond length is 1.40 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(5) atom. The B(2)-O(3) bond length is 1.41 Å. The B(2)-O(4) bond length is 1.38 Å. The B(2)-O(5) bond length is 1.35 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent V(1) and one B(1) atom. In the second O site, O(2) is bonded to two equivalent Li(1), one V(1), and one B(1) atom to form distorted edge-sharing OLi2VB trigonal pyramids. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one B(1) and one B(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), two equivalent V(1), and one B(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one B(2) atom.