LiBa2(CO3)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 3-coordinate geometry to one O(1), one O(2), and one O(3) atom. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(4), one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one O(1), one O(2), and one O(3) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted L-shaped geometry to one Li(1), two equivalent Ba(1), and one C(1) atom. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one Li(1), two equivalent Ba(1), and one C(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Li(1), one Ba(2), two equivalent Ba(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one Ba(1), two equivalent Ba(2), and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one C(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one C(2) atom.
LiBa2(CO3)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 3-coordinate geometry to one O(1), one O(2), and one O(3) atom. The Li(1)-O(1) bond length is 1.94 Å. The Li(1)-O(2) bond length is 1.94 Å. The Li(1)-O(3) bond length is 1.92 Å. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(4), one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. The Ba(1)-O(4) bond length is 2.67 Å. The Ba(1)-O(5) bond length is 2.98 Å. The Ba(1)-O(6) bond length is 2.98 Å. There is one shorter (2.80 Å) and one longer (2.83 Å) Ba(1)-O(1) bond length. There is one shorter (2.81 Å) and one longer (2.85 Å) Ba(1)-O(2) bond length. There is one shorter (2.91 Å) and one longer (2.93 Å) Ba(1)-O(3) bond length. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. The Ba(2)-O(3) bond length is 2.73 Å. There is one shorter (2.98 Å) and one longer (2.99 Å) Ba(2)-O(4) bond length. There is one shorter (2.80 Å) and one longer (2.90 Å) Ba(2)-O(5) bond length. There is one shorter (2.81 Å) and one longer (2.90 Å) Ba(2)-O(6) bond length. There are two inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The C(1)-O(1) bond length is 1.37 Å. The C(1)-O(2) bond length is 1.37 Å. The C(1)-O(3) bond length is 1.38 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(6) atom. The C(2)-O(4) bond length is 1.30 Å. The C(2)-O(5) bond length is 1.31 Å. The C(2)-O(6) bond length is 1.31 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted L-shaped geometry to one Li(1), two equivalent Ba(1), and one C(1) atom. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one Li(1), two equivalent Ba(1), and one C(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Li(1), one Ba(2), two equivalent Ba(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one Ba(1), two equivalent Ba(2), and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one C(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one C(2) atom.