LiCu3(CO3)3 crystallizes in the monoclinic Pm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), two equivalent O(1), and two equivalent O(11) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, and corners with two equivalent Cu(3)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(5), two equivalent O(12), and two equivalent O(9) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, and corners with two equivalent Cu(3)O4 tetrahedra. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(12), one O(2), one O(3), and one O(6) atom to form CuO4 tetrahedra that share corners with two equivalent Cu(1)O4 tetrahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid, and  a cornercorner with one Li(2)O5 trigonal bipyramid. In the second Cu site, Cu(2) is bonded to one O(1), one O(10), one O(4), and one O(5) atom to form CuO4 tetrahedra that share corners with two equivalent Cu(2)O4 tetrahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid, and  a cornercorner with one Li(2)O5 trigonal bipyramid. In the third Cu site, Cu(3) is bonded to one O(11), one O(7), one O(8), and one O(9) atom to form distorted CuO4 tetrahedra that share corners with two equivalent Cu(3)O4 tetrahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid, and  a cornercorner with one Li(2)O5 trigonal bipyramid. There are four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(7) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(3), one O(5), and one O(8) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(1), one O(6), and one O(9) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(10), one O(11), and one O(12) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Cu(2), and one C(3) atom. In the second O site, O(2) is bonded in a distorted tetrahedral geometry to one Li(1), two equivalent Cu(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Cu(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Cu(2) and one C(1) atom. In the fifth O site, O(5) is bonded in a distorted tetrahedral geometry to one Li(2), two equivalent Cu(2), and one C(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to two equivalent Cu(3) and one C(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to two equivalent Cu(3) and one C(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(2), one Cu(3), and one C(3) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(4) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Cu(3), and one C(4) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Cu(1), and one C(4) atom.
LiCu3(CO3)3 crystallizes in the monoclinic Pm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), two equivalent O(1), and two equivalent O(11) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, and corners with two equivalent Cu(3)O4 tetrahedra. The Li(1)-O(2) bond length is 2.05 Å. Both Li(1)-O(1) bond lengths are 2.10 Å. Both Li(1)-O(11) bond lengths are 2.06 Å. In the second Li site, Li(2) is bonded to one O(5), two equivalent O(12), and two equivalent O(9) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, and corners with two equivalent Cu(3)O4 tetrahedra. The Li(2)-O(5) bond length is 2.04 Å. Both Li(2)-O(12) bond lengths are 2.11 Å. Both Li(2)-O(9) bond lengths are 2.15 Å. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(12), one O(2), one O(3), and one O(6) atom to form CuO4 tetrahedra that share corners with two equivalent Cu(1)O4 tetrahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid, and  a cornercorner with one Li(2)O5 trigonal bipyramid. The Cu(1)-O(12) bond length is 1.97 Å. The Cu(1)-O(2) bond length is 2.14 Å. The Cu(1)-O(3) bond length is 2.15 Å. The Cu(1)-O(6) bond length is 1.91 Å. In the second Cu site, Cu(2) is bonded to one O(1), one O(10), one O(4), and one O(5) atom to form CuO4 tetrahedra that share corners with two equivalent Cu(2)O4 tetrahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid, and  a cornercorner with one Li(2)O5 trigonal bipyramid. The Cu(2)-O(1) bond length is 1.96 Å. The Cu(2)-O(10) bond length is 1.95 Å. The Cu(2)-O(4) bond length is 2.10 Å. The Cu(2)-O(5) bond length is 2.19 Å. In the third Cu site, Cu(3) is bonded to one O(11), one O(7), one O(8), and one O(9) atom to form distorted CuO4 tetrahedra that share corners with two equivalent Cu(3)O4 tetrahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid, and  a cornercorner with one Li(2)O5 trigonal bipyramid. The Cu(3)-O(11) bond length is 1.97 Å. The Cu(3)-O(7) bond length is 2.16 Å. The Cu(3)-O(8) bond length is 2.06 Å. The Cu(3)-O(9) bond length is 1.97 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(7) atom. The C(1)-O(2) bond length is 1.33 Å. The C(1)-O(4) bond length is 1.30 Å. The C(1)-O(7) bond length is 1.28 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(3), one O(5), and one O(8) atom. The C(2)-O(3) bond length is 1.29 Å. The C(2)-O(5) bond length is 1.32 Å. The C(2)-O(8) bond length is 1.30 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(1), one O(6), and one O(9) atom. The C(3)-O(1) bond length is 1.30 Å. The C(3)-O(6) bond length is 1.28 Å. The C(3)-O(9) bond length is 1.30 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(10), one O(11), and one O(12) atom. The C(4)-O(10) bond length is 1.28 Å. The C(4)-O(11) bond length is 1.30 Å. The C(4)-O(12) bond length is 1.30 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Cu(2), and one C(3) atom. In the second O site, O(2) is bonded in a distorted tetrahedral geometry to one Li(1), two equivalent Cu(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Cu(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Cu(2) and one C(1) atom. In the fifth O site, O(5) is bonded in a distorted tetrahedral geometry to one Li(2), two equivalent Cu(2), and one C(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to two equivalent Cu(3) and one C(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to two equivalent Cu(3) and one C(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(2), one Cu(3), and one C(3) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(4) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Cu(3), and one C(4) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Cu(1), and one C(4) atom.