LiBa3Ti3O8 crystallizes in the triclinic P1 space group. Li(1) is bonded in a T-shaped geometry to one O(4), one O(5), and one O(8) atom. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(4), one O(6), one O(7), and two equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), one O(8), and two equivalent O(7) atoms. In the third Ba site, Ba(3) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(7), and two equivalent O(2) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(4), one O(5), one O(7), and one O(8) atom to form distorted TiO4 tetrahedra that share  a cornercorner with one Ti(2)O4 tetrahedra and corners with two equivalent Ti(3)O5 trigonal bipyramids. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form distorted TiO4 tetrahedra that share  a cornercorner with one Ti(1)O4 tetrahedra and corners with two equivalent Ti(3)O5 trigonal bipyramids. In the third Ti site, Ti(3) is bonded to one O(1), one O(3), one O(5), one O(6), and one O(8) atom to form distorted corner-sharing TiO5 trigonal bipyramids. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Ti(2), and one Ti(3) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), two equivalent Ba(3), and one Ti(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), two equivalent Ba(1), and one Ti(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Ba(1), one Ti(1), and one Ti(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one 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 Ba(1), one Ba(2), one Ti(2), and one Ti(3) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), two equivalent Ba(2), and one Ti(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(1), one Ba(2), one Ti(1), and one Ti(3) atom.
LiBa3Ti3O8 crystallizes in the triclinic P1 space group. Li(1) is bonded in a T-shaped geometry to one O(4), one O(5), and one O(8) atom. The Li(1)-O(4) bond length is 1.98 Å. The Li(1)-O(5) bond length is 1.94 Å. The Li(1)-O(8) bond length is 1.96 Å. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(4), one O(6), one O(7), and two equivalent O(3) atoms. The Ba(1)-O(1) bond length is 2.74 Å. The Ba(1)-O(2) bond length is 2.85 Å. The Ba(1)-O(4) bond length is 2.81 Å. The Ba(1)-O(6) bond length is 2.79 Å. The Ba(1)-O(7) bond length is 2.85 Å. There is one shorter (2.94 Å) and one longer (2.95 Å) Ba(1)-O(3) bond length. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), one O(8), and two equivalent O(7) atoms. The Ba(2)-O(1) bond length is 2.77 Å. The Ba(2)-O(2) bond length is 2.93 Å. The Ba(2)-O(3) bond length is 2.91 Å. The Ba(2)-O(5) bond length is 2.75 Å. The Ba(2)-O(6) bond length is 2.69 Å. The Ba(2)-O(8) bond length is 2.66 Å. There is one shorter (2.94 Å) and one longer (2.97 Å) Ba(2)-O(7) bond length. In the third Ba site, Ba(3) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(7), and two equivalent O(2) atoms. The Ba(3)-O(1) bond length is 3.01 Å. The Ba(3)-O(3) bond length is 2.85 Å. The Ba(3)-O(7) bond length is 2.83 Å. There is one shorter (2.77 Å) and one longer (2.84 Å) Ba(3)-O(2) bond length. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(4), one O(5), one O(7), and one O(8) atom to form distorted TiO4 tetrahedra that share  a cornercorner with one Ti(2)O4 tetrahedra and corners with two equivalent Ti(3)O5 trigonal bipyramids. The Ti(1)-O(4) bond length is 2.01 Å. The Ti(1)-O(5) bond length is 1.93 Å. The Ti(1)-O(7) bond length is 1.80 Å. The Ti(1)-O(8) bond length is 1.96 Å. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form distorted TiO4 tetrahedra that share  a cornercorner with one Ti(1)O4 tetrahedra and corners with two equivalent Ti(3)O5 trigonal bipyramids. The Ti(2)-O(1) bond length is 1.94 Å. The Ti(2)-O(2) bond length is 1.80 Å. The Ti(2)-O(4) bond length is 2.00 Å. The Ti(2)-O(6) bond length is 1.95 Å. In the third Ti site, Ti(3) is bonded to one O(1), one O(3), one O(5), one O(6), and one O(8) atom to form distorted corner-sharing TiO5 trigonal bipyramids. The Ti(3)-O(1) bond length is 2.04 Å. The Ti(3)-O(3) bond length is 1.81 Å. The Ti(3)-O(5) bond length is 2.04 Å. The Ti(3)-O(6) bond length is 2.01 Å. The Ti(3)-O(8) bond length is 2.01 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Ti(2), and one Ti(3) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), two equivalent Ba(3), and one Ti(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), two equivalent Ba(1), and one Ti(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Ba(1), one Ti(1), and one Ti(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one 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 Ba(1), one Ba(2), one Ti(2), and one Ti(3) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), two equivalent Ba(2), and one Ti(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(1), one Ba(2), one Ti(1), and one Ti(3) atom.