LiBaB9O15 crystallizes in the trigonal R3c space group. Li(1) is bonded in a trigonal planar geometry to three equivalent O(5) atoms. Ba(1) is bonded to three equivalent O(1), three equivalent O(2), three equivalent O(3), and three equivalent O(4) atoms to form BaO12 cuboctahedra that share edges with six equivalent B(2)O4 tetrahedra. There are three 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(5) atom. In the second B site, B(2) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form BO4 tetrahedra that share edges with two equivalent Ba(1)O12 cuboctahedra. In the third B site, B(3) 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 bent 120 degrees geometry to one Ba(1), one B(1), and one B(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Ba(1), one B(1), and one B(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Ba(1), one B(2), and one B(3) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ba(1), one B(2), and one B(3) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one B(1), and one B(3) atom.
LiBaB9O15 crystallizes in the trigonal R3c space group. Li(1) is bonded in a trigonal planar geometry to three equivalent O(5) atoms. All Li(1)-O(5) bond lengths are 1.89 Å. Ba(1) is bonded to three equivalent O(1), three equivalent O(2), three equivalent O(3), and three equivalent O(4) atoms to form BaO12 cuboctahedra that share edges with six equivalent B(2)O4 tetrahedra. All Ba(1)-O(1) bond lengths are 3.04 Å. All Ba(1)-O(2) bond lengths are 2.91 Å. All Ba(1)-O(3) bond lengths are 3.07 Å. All Ba(1)-O(4) bond lengths are 2.92 Å. There are three 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(5) atom. The B(1)-O(1) bond length is 1.35 Å. The B(1)-O(2) bond length is 1.35 Å. The B(1)-O(5) bond length is 1.40 Å. In the second B site, B(2) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form BO4 tetrahedra that share edges with two equivalent Ba(1)O12 cuboctahedra. The B(2)-O(1) bond length is 1.47 Å. The B(2)-O(2) bond length is 1.46 Å. The B(2)-O(3) bond length is 1.47 Å. The B(2)-O(4) bond length is 1.46 Å. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(5) atom. The B(3)-O(3) bond length is 1.35 Å. The B(3)-O(4) bond length is 1.35 Å. The B(3)-O(5) bond length is 1.40 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Ba(1), one B(1), and one B(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Ba(1), one B(1), and one B(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Ba(1), one B(2), and one B(3) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ba(1), one B(2), and one B(3) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one B(1), and one B(3) atom.