Li4BaO3 crystallizes in the orthorhombic Cmc2_1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted trigonal planar geometry to one O(5) and two equivalent O(1) atoms. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(4), one O(5), and two equivalent O(1) atoms. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(4), and one O(5) atom. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(4), and one O(5) atom. In the fifth Li site, Li(5) is bonded in a distorted trigonal planar geometry to one O(3) and two equivalent O(1) atoms. In the sixth Li site, Li(6) is bonded in a 4-coordinate geometry to one O(2), one O(3), and two equivalent O(1) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to one O(2), one O(4), two equivalent O(1), and two equivalent O(5) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Li(5), one Li(6), one Ba(1), and one Ba(2) atom. In the second O site, O(2) is bonded in a 7-coordinate geometry to one Li(6), two equivalent Li(3), two equivalent Li(4), one Ba(1), and one Ba(2) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Li(5), one Li(6), two equivalent Li(3), two equivalent Li(4), and two equivalent Ba(1) atoms. In the fourth O site, O(4) is bonded in a 7-coordinate geometry to one Li(2), two equivalent Li(3), two equivalent Li(4), one Ba(1), and one Ba(2) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), two equivalent Li(3), two equivalent Li(4), and two equivalent Ba(2) atoms.
Li4BaO3 crystallizes in the orthorhombic Cmc2_1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted trigonal planar geometry to one O(5) and two equivalent O(1) atoms. The Li(1)-O(5) bond length is 1.89 Å. Both Li(1)-O(1) bond lengths are 1.88 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(4), one O(5), and two equivalent O(1) atoms. The Li(2)-O(4) bond length is 2.32 Å. The Li(2)-O(5) bond length is 1.95 Å. Both Li(2)-O(1) bond lengths are 1.99 Å. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(4), and one O(5) atom. The Li(3)-O(2) bond length is 1.93 Å. The Li(3)-O(3) bond length is 2.10 Å. The Li(3)-O(4) bond length is 1.97 Å. The Li(3)-O(5) bond length is 2.19 Å. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(4), and one O(5) atom. The Li(4)-O(2) bond length is 2.00 Å. The Li(4)-O(3) bond length is 2.13 Å. The Li(4)-O(4) bond length is 1.93 Å. The Li(4)-O(5) bond length is 2.08 Å. In the fifth Li site, Li(5) is bonded in a distorted trigonal planar geometry to one O(3) and two equivalent O(1) atoms. The Li(5)-O(3) bond length is 1.88 Å. Both Li(5)-O(1) bond lengths are 1.90 Å. In the sixth Li site, Li(6) is bonded in a 4-coordinate geometry to one O(2), one O(3), and two equivalent O(1) atoms. The Li(6)-O(2) bond length is 2.27 Å. The Li(6)-O(3) bond length is 1.97 Å. Both Li(6)-O(1) bond lengths are 1.99 Å. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms. The Ba(1)-O(2) bond length is 2.79 Å. The Ba(1)-O(4) bond length is 2.71 Å. Both Ba(1)-O(1) bond lengths are 2.91 Å. Both Ba(1)-O(3) bond lengths are 3.00 Å. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to one O(2), one O(4), two equivalent O(1), and two equivalent O(5) atoms. The Ba(2)-O(2) bond length is 2.73 Å. The Ba(2)-O(4) bond length is 2.76 Å. Both Ba(2)-O(1) bond lengths are 2.89 Å. Both Ba(2)-O(5) bond lengths are 2.99 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Li(5), one Li(6), one Ba(1), and one Ba(2) atom. In the second O site, O(2) is bonded in a 7-coordinate geometry to one Li(6), two equivalent Li(3), two equivalent Li(4), one Ba(1), and one Ba(2) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Li(5), one Li(6), two equivalent Li(3), two equivalent Li(4), and two equivalent Ba(1) atoms. In the fourth O site, O(4) is bonded in a 7-coordinate geometry to one Li(2), two equivalent Li(3), two equivalent Li(4), one Ba(1), and one Ba(2) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), two equivalent Li(3), two equivalent Li(4), and two equivalent Ba(2) atoms.