Li2VBO4 is beta beryllia-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), one O(5), and one O(8) atom to form LiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent B(1)O4 tetrahedra, and corners with two equivalent B(2)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(2), one O(4), one O(5), and one O(7) atom to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent B(1)O4 tetrahedra, and corners with two equivalent B(2)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(1), one O(4), one O(6), and one O(7) atom to form LiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent B(1)O4 tetrahedra, and corners with two equivalent B(2)O4 tetrahedra. In the fourth Li site, Li(4) is bonded to one O(1), one O(3), one O(6), and one O(8) atom to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent B(1)O4 tetrahedra, and corners with two equivalent B(2)O4 tetrahedra. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(7), and one O(8) atom to form VO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent B(1)O4 tetrahedra, and corners with two equivalent B(2)O4 tetrahedra. In the second V site, V(2) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form VO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent B(1)O4 tetrahedra, and corners with two equivalent B(2)O4 tetrahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form BO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, and corners with two equivalent V(2)O4 tetrahedra. In the second B site, B(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form BO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, and corners with two equivalent V(2)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), one Li(4), one V(1), and one B(1) atom to form distorted corner-sharing OLi2VB tetrahedra. In the second O site, O(2) is bonded to one Li(1), one Li(2), one V(1), and one B(1) atom to form distorted corner-sharing OLi2VB tetrahedra. In the third O site, O(3) is bonded to one Li(1), one Li(4), one V(2), and one B(1) atom to form corner-sharing OLi2VB tetrahedra. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one V(2), and one B(1) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one V(2), and one B(2) atom to form distorted corner-sharing OLi2VB tetrahedra. In the sixth O site, O(6) is bonded to one Li(3), one Li(4), one V(2), and one B(2) atom to form distorted corner-sharing OLi2VB tetrahedra. In the seventh O site, O(7) is bonded to one Li(2), one Li(3), one V(1), and one B(2) atom to form corner-sharing OLi2VB tetrahedra. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(1), one Li(4), one V(1), and one B(2) atom.
Li2VBO4 is beta beryllia-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), one O(5), and one O(8) atom to form LiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent B(1)O4 tetrahedra, and corners with two equivalent B(2)O4 tetrahedra. The Li(1)-O(2) bond length is 2.00 Å. The Li(1)-O(3) bond length is 1.94 Å. The Li(1)-O(5) bond length is 2.11 Å. The Li(1)-O(8) bond length is 2.09 Å. In the second Li site, Li(2) is bonded to one O(2), one O(4), one O(5), and one O(7) atom to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent B(1)O4 tetrahedra, and corners with two equivalent B(2)O4 tetrahedra. The Li(2)-O(2) bond length is 1.97 Å. The Li(2)-O(4) bond length is 2.04 Å. The Li(2)-O(5) bond length is 1.97 Å. The Li(2)-O(7) bond length is 1.90 Å. In the third Li site, Li(3) is bonded to one O(1), one O(4), one O(6), and one O(7) atom to form LiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent B(1)O4 tetrahedra, and corners with two equivalent B(2)O4 tetrahedra. The Li(3)-O(1) bond length is 2.12 Å. The Li(3)-O(4) bond length is 2.09 Å. The Li(3)-O(6) bond length is 2.01 Å. The Li(3)-O(7) bond length is 1.94 Å. In the fourth Li site, Li(4) is bonded to one O(1), one O(3), one O(6), and one O(8) atom to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent B(1)O4 tetrahedra, and corners with two equivalent B(2)O4 tetrahedra. The Li(4)-O(1) bond length is 1.97 Å. The Li(4)-O(3) bond length is 1.90 Å. The Li(4)-O(6) bond length is 1.97 Å. The Li(4)-O(8) bond length is 2.04 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(7), and one O(8) atom to form VO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent B(1)O4 tetrahedra, and corners with two equivalent B(2)O4 tetrahedra. The V(1)-O(1) bond length is 1.94 Å. The V(1)-O(2) bond length is 1.93 Å. The V(1)-O(7) bond length is 1.91 Å. The V(1)-O(8) bond length is 1.98 Å. In the second V site, V(2) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form VO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent B(1)O4 tetrahedra, and corners with two equivalent B(2)O4 tetrahedra. The V(2)-O(3) bond length is 1.91 Å. The V(2)-O(4) bond length is 1.98 Å. The V(2)-O(5) bond length is 1.94 Å. The V(2)-O(6) bond length is 1.93 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form BO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, and corners with two equivalent V(2)O4 tetrahedra. The B(1)-O(1) bond length is 1.51 Å. The B(1)-O(2) bond length is 1.50 Å. The B(1)-O(3) bond length is 1.49 Å. The B(1)-O(4) bond length is 1.51 Å. In the second B site, B(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form BO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, and corners with two equivalent V(2)O4 tetrahedra. The B(2)-O(5) bond length is 1.51 Å. The B(2)-O(6) bond length is 1.50 Å. The B(2)-O(7) bond length is 1.49 Å. The B(2)-O(8) bond length is 1.51 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), one Li(4), one V(1), and one B(1) atom to form distorted corner-sharing OLi2VB tetrahedra. In the second O site, O(2) is bonded to one Li(1), one Li(2), one V(1), and one B(1) atom to form distorted corner-sharing OLi2VB tetrahedra. In the third O site, O(3) is bonded to one Li(1), one Li(4), one V(2), and one B(1) atom to form corner-sharing OLi2VB tetrahedra. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one V(2), and one B(1) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one V(2), and one B(2) atom to form distorted corner-sharing OLi2VB tetrahedra. In the sixth O site, O(6) is bonded to one Li(3), one Li(4), one V(2), and one B(2) atom to form distorted corner-sharing OLi2VB tetrahedra. In the seventh O site, O(7) is bonded to one Li(2), one Li(3), one V(1), and one B(2) atom to form corner-sharing OLi2VB tetrahedra. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(1), one Li(4), one V(1), and one B(2) atom.