LiBa3Ti3O8 crystallizes in the triclinic P1 space group. Li(1) is bonded in a distorted trigonal planar geometry to one O(1), one O(6), and one O(7) atom. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(2), one O(4), one O(8), two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(2), one O(4), one O(6), two equivalent O(5), two equivalent O(7), and two equivalent O(8) atoms. In the third Ba site, Ba(3) is bonded in a 10-coordinate geometry to one O(1), one O(3), one O(5), one O(6), one O(7), one O(8), two equivalent O(2), and two equivalent O(4) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form TiO5 square pyramids that share corners with two equivalent Ti(2)O5 square pyramids and corners with three equivalent Ti(3)O4 tetrahedra. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(6) atom to form distorted TiO5 square pyramids that share corners with two equivalent Ti(1)O5 square pyramids and  a cornercorner with one Ti(3)O4 tetrahedra. In the third Ti site, Ti(3) is bonded to one O(3), one O(5), one O(7), and one O(8) atom to form corner-sharing TiO4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Li(1), one Ba(3), two equivalent Ba(1), and one Ti(2) atom. In the second O site, O(2) is bonded to one Ba(1), one Ba(2), two equivalent Ba(3), one Ti(1), and one Ti(2) atom to form distorted corner-sharing OBa4Ti2 octahedra. The corner-sharing octahedral tilt angles are 10°. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Ba(3), two equivalent Ba(1), one Ti(2), and one Ti(3) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), one Ti(1), and one Ti(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Ba(3), two equivalent Ba(2), one Ti(1), and one Ti(3) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Li(1), one Ba(2), one Ba(3), two equivalent Ba(1), and one Ti(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Ba(3), two equivalent Ba(2), one Ti(1), and one Ti(3) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(2), one Ti(1), and one Ti(3) atom.
LiBa3Ti3O8 crystallizes in the triclinic P1 space group. Li(1) is bonded in a distorted trigonal planar geometry to one O(1), one O(6), and one O(7) atom. The Li(1)-O(1) bond length is 1.86 Å. The Li(1)-O(6) bond length is 1.86 Å. The Li(1)-O(7) bond length is 1.89 Å. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(2), one O(4), one O(8), two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms. The Ba(1)-O(2) bond length is 2.83 Å. The Ba(1)-O(4) bond length is 2.74 Å. The Ba(1)-O(8) bond length is 3.08 Å. There is one shorter (2.79 Å) and one longer (3.13 Å) Ba(1)-O(1) bond length. There is one shorter (2.91 Å) and one longer (2.95 Å) Ba(1)-O(3) bond length. There is one shorter (2.86 Å) and one longer (3.01 Å) Ba(1)-O(6) bond length. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(2), one O(4), one O(6), two equivalent O(5), two equivalent O(7), and two equivalent O(8) atoms. The Ba(2)-O(2) bond length is 2.69 Å. The Ba(2)-O(4) bond length is 2.76 Å. The Ba(2)-O(6) bond length is 3.38 Å. There is one shorter (2.80 Å) and one longer (3.13 Å) Ba(2)-O(5) bond length. There is one shorter (2.92 Å) and one longer (2.95 Å) Ba(2)-O(7) bond length. There is one shorter (2.86 Å) and one longer (3.09 Å) Ba(2)-O(8) bond length. In the third Ba site, Ba(3) is bonded in a 10-coordinate geometry to one O(1), one O(3), one O(5), one O(6), one O(7), one O(8), two equivalent O(2), and two equivalent O(4) atoms. The Ba(3)-O(1) bond length is 2.71 Å. The Ba(3)-O(3) bond length is 2.87 Å. The Ba(3)-O(5) bond length is 3.05 Å. The Ba(3)-O(6) bond length is 2.74 Å. The Ba(3)-O(7) bond length is 3.14 Å. The Ba(3)-O(8) bond length is 3.27 Å. There is one shorter (2.89 Å) and one longer (2.96 Å) Ba(3)-O(2) bond length. There is one shorter (2.92 Å) and one longer (3.01 Å) Ba(3)-O(4) bond length. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form TiO5 square pyramids that share corners with two equivalent Ti(2)O5 square pyramids and corners with three equivalent Ti(3)O4 tetrahedra. The Ti(1)-O(2) bond length is 2.12 Å. The Ti(1)-O(4) bond length is 1.90 Å. The Ti(1)-O(5) bond length is 2.08 Å. The Ti(1)-O(7) bond length is 2.20 Å. The Ti(1)-O(8) bond length is 2.15 Å. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(6) atom to form distorted TiO5 square pyramids that share corners with two equivalent Ti(1)O5 square pyramids and  a cornercorner with one Ti(3)O4 tetrahedra. The Ti(2)-O(1) bond length is 1.80 Å. The Ti(2)-O(2) bond length is 1.96 Å. The Ti(2)-O(3) bond length is 2.11 Å. The Ti(2)-O(4) bond length is 2.27 Å. The Ti(2)-O(6) bond length is 1.84 Å. In the third Ti site, Ti(3) is bonded to one O(3), one O(5), one O(7), and one O(8) atom to form corner-sharing TiO4 tetrahedra. The Ti(3)-O(3) bond length is 1.85 Å. The Ti(3)-O(5) bond length is 1.82 Å. The Ti(3)-O(7) bond length is 1.85 Å. The Ti(3)-O(8) bond length is 1.84 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Li(1), one Ba(3), two equivalent Ba(1), and one Ti(2) atom. In the second O site, O(2) is bonded to one Ba(1), one Ba(2), two equivalent Ba(3), one Ti(1), and one Ti(2) atom to form distorted corner-sharing OBa4Ti2 octahedra. The corner-sharing octahedral tilt angles are 10°. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Ba(3), two equivalent Ba(1), one Ti(2), and one Ti(3) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), one Ti(1), and one Ti(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Ba(3), two equivalent Ba(2), one Ti(1), and one Ti(3) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Li(1), one Ba(2), one Ba(3), two equivalent Ba(1), and one Ti(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Ba(3), two equivalent Ba(2), one Ti(1), and one Ti(3) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(2), one Ti(1), and one Ti(3) atom.