LiBa3Ti3O8 crystallizes in the monoclinic Cm space group. Li(1) is bonded in a trigonal planar geometry to one O(5) and two equivalent O(2) atoms. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to one O(5), two equivalent O(2), two equivalent O(3), two equivalent O(4), and four equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(5), and four equivalent O(3) atoms. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(3), and four equivalent O(2) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a trigonal non-coplanar geometry to one O(5) and two equivalent O(3) atoms. In the second Ti site, Ti(2) is bonded to one O(4), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing TiO5 square pyramids. The corner-sharing octahedral tilt angles range from 10-11°. In the third Ti site, Ti(3) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(3) atoms to form corner-sharing TiO6 octahedra. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), one Ti(2), and one Ti(3) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Li(1), one Ba(1), two equivalent Ba(3), and one Ti(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Ba(3), two equivalent Ba(2), one Ti(1), and one Ti(3) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), one Ti(2), and one Ti(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Ba(1), two equivalent Ba(2), one Ti(1), and one Ti(3) atom.
LiBa3Ti3O8 crystallizes in the monoclinic Cm space group. Li(1) is bonded in a trigonal planar geometry to one O(5) and two equivalent O(2) atoms. The Li(1)-O(5) bond length is 1.92 Å. Both Li(1)-O(2) bond lengths are 1.90 Å. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to one O(5), two equivalent O(2), two equivalent O(3), two equivalent O(4), and four equivalent O(1) atoms. The Ba(1)-O(5) bond length is 3.12 Å. Both Ba(1)-O(2) bond lengths are 2.74 Å. Both Ba(1)-O(3) bond lengths are 3.30 Å. Both Ba(1)-O(4) bond lengths are 2.95 Å. There are two shorter (2.84 Å) and two longer (3.14 Å) Ba(1)-O(1) bond lengths. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(5), and four equivalent O(3) atoms. The Ba(2)-O(4) bond length is 2.72 Å. Both Ba(2)-O(1) bond lengths are 2.73 Å. Both Ba(2)-O(5) bond lengths are 2.94 Å. There are two shorter (2.95 Å) and two longer (3.04 Å) Ba(2)-O(3) bond lengths. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(3), and four equivalent O(2) atoms. The Ba(3)-O(4) bond length is 2.87 Å. Both Ba(3)-O(1) bond lengths are 2.76 Å. Both Ba(3)-O(3) bond lengths are 3.23 Å. There are two shorter (2.88 Å) and two longer (3.08 Å) Ba(3)-O(2) bond lengths. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a trigonal non-coplanar geometry to one O(5) and two equivalent O(3) atoms. The Ti(1)-O(5) bond length is 1.85 Å. Both Ti(1)-O(3) bond lengths are 1.82 Å. In the second Ti site, Ti(2) is bonded to one O(4), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing TiO5 square pyramids. The corner-sharing octahedral tilt angles range from 10-11°. The Ti(2)-O(4) bond length is 1.99 Å. Both Ti(2)-O(1) bond lengths are 2.26 Å. Both Ti(2)-O(2) bond lengths are 1.83 Å. In the third Ti site, Ti(3) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(3) atoms to form corner-sharing TiO6 octahedra. The Ti(3)-O(4) bond length is 2.06 Å. The Ti(3)-O(5) bond length is 2.20 Å. Both Ti(3)-O(1) bond lengths are 1.95 Å. Both Ti(3)-O(3) bond lengths are 2.15 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), one Ti(2), and one Ti(3) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Li(1), one Ba(1), two equivalent Ba(3), and one Ti(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Ba(3), two equivalent Ba(2), one Ti(1), and one Ti(3) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), one Ti(2), and one Ti(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Ba(1), two equivalent Ba(2), one Ti(1), and one Ti(3) atom.