Li3Cr(CO3)3 crystallizes in the orthorhombic Ama2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(4), one O(6), two equivalent O(2), and two equivalent O(3) atoms. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(4), one O(5), one O(6), and two equivalent O(1) atoms. Cr(1) is bonded in an octahedral geometry to one O(4), one O(5), two equivalent O(2), and two equivalent O(3) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded in a 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(5) is bonded in a 5-coordinate geometry to one Li(3), two equivalent Li(1), one Cr(1), and one C(2) atom. In the second O site, O(6) is bonded in a T-shaped geometry to one Li(2), one Li(3), and one C(2) atom. In the third O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(3), and one C(1) atom. In the fourth O site, O(2) is bonded in a 3-coordinate geometry to one Li(2), one Cr(1), and one C(1) atom. In the fifth O site, O(3) is bonded to one Li(1), one Li(2), one Cr(1), and one C(1) atom to form a mixture of distorted corner and edge-sharing OLi2CrC tetrahedra. In the sixth O site, O(4) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Cr(1), and one C(2) atom.
Li3Cr(CO3)3 crystallizes in the orthorhombic Ama2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms. Both Li(1)-O(1) bond lengths are 1.99 Å. Both Li(1)-O(3) bond lengths are 2.14 Å. Both Li(1)-O(5) bond lengths are 2.60 Å. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(4), one O(6), two equivalent O(2), and two equivalent O(3) atoms. The Li(2)-O(4) bond length is 2.40 Å. The Li(2)-O(6) bond length is 2.00 Å. Both Li(2)-O(2) bond lengths are 2.22 Å. Both Li(2)-O(3) bond lengths are 2.14 Å. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(4), one O(5), one O(6), and two equivalent O(1) atoms. The Li(3)-O(4) bond length is 2.49 Å. The Li(3)-O(5) bond length is 2.40 Å. The Li(3)-O(6) bond length is 1.95 Å. Both Li(3)-O(1) bond lengths are 1.95 Å. Cr(1) is bonded in an octahedral geometry to one O(4), one O(5), two equivalent O(2), and two equivalent O(3) atoms. The Cr(1)-O(4) bond length is 1.93 Å. The Cr(1)-O(5) bond length is 1.98 Å. Both Cr(1)-O(2) bond lengths are 2.06 Å. Both Cr(1)-O(3) bond lengths are 2.13 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.31 Å. The C(1)-O(3) bond length is 1.33 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 1.28 Å. The C(2)-O(5) bond length is 1.33 Å. The C(2)-O(6) bond length is 1.27 Å. There are six inequivalent O sites. In the first O site, O(5) is bonded in a 5-coordinate geometry to one Li(3), two equivalent Li(1), one Cr(1), and one C(2) atom. In the second O site, O(6) is bonded in a T-shaped geometry to one Li(2), one Li(3), and one C(2) atom. In the third O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(3), and one C(1) atom. In the fourth O site, O(2) is bonded in a 3-coordinate geometry to one Li(2), one Cr(1), and one C(1) atom. In the fifth O site, O(3) is bonded to one Li(1), one Li(2), one Cr(1), and one C(1) atom to form a mixture of distorted corner and edge-sharing OLi2CrC tetrahedra. In the sixth O site, O(4) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Cr(1), and one C(2) atom.