Li4CO4 crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. C(1) is bonded in a tetrahedral geometry to one O(2) and three equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Li(1), two equivalent Li(2), and one C(1) atom. In the second O site, O(2) is bonded in a distorted trigonal pyramidal geometry to three equivalent Li(1) and one C(1) atom.
Li4CO4 crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. The Li(1)-O(2) bond length is 1.82 Å. Both Li(1)-O(1) bond lengths are 1.86 Å. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. There are three shorter (2.23 Å) and three longer (2.48 Å) Li(2)-O(1) bond lengths. C(1) is bonded in a tetrahedral geometry to one O(2) and three equivalent O(1) atoms. The C(1)-O(2) bond length is 1.37 Å. All C(1)-O(1) bond lengths are 1.43 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Li(1), two equivalent Li(2), and one C(1) atom. In the second O site, O(2) is bonded in a distorted trigonal pyramidal geometry to three equivalent Li(1) and one C(1) atom.