Li3V(BO3)2 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), one O(5), and one O(6) atom. In the second Li site, Li(2) is bonded in a distorted octahedral geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one O(3), one O(4), and two equivalent O(5) atoms. V(1) is bonded in a 7-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(6), and two equivalent O(2) atoms. 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(4), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one V(1), and one B(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Li(1), one Li(2), two equivalent V(1), and one B(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one V(1), and one B(1) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one V(1), and one B(2) atom to form distorted edge-sharing OLi3VB trigonal bipyramids. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), two equivalent Li(3), one V(1), and one B(2) atom. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one V(1), and one B(2) atom to form distorted edge-sharing OLi2VB tetrahedra.
Li3V(BO3)2 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), one O(5), and one O(6) atom. The Li(1)-O(1) bond length is 2.09 Å. The Li(1)-O(2) bond length is 2.31 Å. The Li(1)-O(4) bond length is 2.25 Å. The Li(1)-O(5) bond length is 2.01 Å. The Li(1)-O(6) bond length is 1.97 Å. In the second Li site, Li(2) is bonded in a distorted octahedral geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The Li(2)-O(1) bond length is 2.13 Å. The Li(2)-O(2) bond length is 2.48 Å. The Li(2)-O(3) bond length is 2.01 Å. The Li(2)-O(4) bond length is 2.06 Å. The Li(2)-O(5) bond length is 2.23 Å. The Li(2)-O(6) bond length is 2.15 Å. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one O(3), one O(4), and two equivalent O(5) atoms. The Li(3)-O(3) bond length is 1.96 Å. The Li(3)-O(4) bond length is 1.94 Å. There is one shorter (2.30 Å) and one longer (2.59 Å) Li(3)-O(5) bond length. V(1) is bonded in a 7-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(6), and two equivalent O(2) atoms. The V(1)-O(1) bond length is 2.04 Å. The V(1)-O(3) bond length is 2.09 Å. The V(1)-O(4) bond length is 2.18 Å. The V(1)-O(5) bond length is 2.38 Å. The V(1)-O(6) bond length is 2.03 Å. There is one shorter (2.10 Å) and one longer (2.34 Å) V(1)-O(2) 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 1.36 Å. The B(1)-O(2) bond length is 1.40 Å. The B(1)-O(3) bond length is 1.38 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(6) atom. The B(2)-O(4) bond length is 1.40 Å. The B(2)-O(5) bond length is 1.37 Å. The B(2)-O(6) bond length is 1.39 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one V(1), and one B(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Li(1), one Li(2), two equivalent V(1), and one B(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one V(1), and one B(1) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one V(1), and one B(2) atom to form distorted edge-sharing OLi3VB trigonal bipyramids. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), two equivalent Li(3), one V(1), and one B(2) atom. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one V(1), and one B(2) atom to form distorted edge-sharing OLi2VB tetrahedra.