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(1), one O(10), and two equivalent O(4) atoms to form LiO4 tetrahedra that share corners with two equivalent Cu(3)O5 square pyramids and corners with two equivalent Cu(1)O5 trigonal bipyramids. In the second Li site, Li(2) is bonded to one O(13), one O(9), and two equivalent O(7) atoms to form LiO4 tetrahedra that share corners with two equivalent Cu(3)O5 square pyramids and corners with two equivalent Cu(1)O5 trigonal bipyramids. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(10), one O(11), one O(5), one O(6), and one O(7) atom to form distorted CuO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra, and edges with two equivalent Cu(1)O5 trigonal bipyramids. In the second Cu site, Cu(2) is bonded in a 5-coordinate geometry to one O(1), one O(12), one O(13), one O(2), and one O(3) atom. In the third Cu site, Cu(3) is bonded to one O(14), one O(15), one O(4), one O(8), and one O(9) atom to form CuO5 square pyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra, and edges with two equivalent Cu(3)O5 square pyramids. There are five inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(3), 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(1), 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(2), 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(12), and one O(14) atom. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one O(11), one O(13), and one O(15) atom. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Cu(2), and one C(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Cu(2) and one C(3) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Cu(3), and one C(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu(1) and one C(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu(1) and one C(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(2), one Cu(1), and one C(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu(3) and one C(2) atom. In the ninth O site, O(9) is bonded to one Li(2), two equivalent Cu(3), and one C(3) atom to form distorted corner-sharing OLiCu2C tetrahedra. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Cu(1), and one C(4) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to two equivalent Cu(1) and one C(5) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to two equivalent Cu(2) and one C(4) atom. In the thirteenth O site, O(13) is bonded to one Li(2), two equivalent Cu(2), and one C(5) atom to form distorted corner-sharing OLiCu2C tetrahedra. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to two equivalent Cu(3) and one C(4) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to two equivalent Cu(3) and one C(5) 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(1), one O(10), and two equivalent O(4) atoms to form LiO4 tetrahedra that share corners with two equivalent Cu(3)O5 square pyramids and corners with two equivalent Cu(1)O5 trigonal bipyramids. The Li(1)-O(1) bond length is 1.98 Å. The Li(1)-O(10) bond length is 2.06 Å. Both Li(1)-O(4) bond lengths are 1.95 Å. In the second Li site, Li(2) is bonded to one O(13), one O(9), and two equivalent O(7) atoms to form LiO4 tetrahedra that share corners with two equivalent Cu(3)O5 square pyramids and corners with two equivalent Cu(1)O5 trigonal bipyramids. The Li(2)-O(13) bond length is 1.99 Å. The Li(2)-O(9) bond length is 1.97 Å. Both Li(2)-O(7) bond lengths are 1.92 Å. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(10), one O(11), one O(5), one O(6), and one O(7) atom to form distorted CuO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra, and edges with two equivalent Cu(1)O5 trigonal bipyramids. The Cu(1)-O(10) bond length is 2.20 Å. The Cu(1)-O(11) bond length is 2.09 Å. The Cu(1)-O(5) bond length is 2.08 Å. The Cu(1)-O(6) bond length is 2.10 Å. The Cu(1)-O(7) bond length is 2.04 Å. In the second Cu site, Cu(2) is bonded in a 5-coordinate geometry to one O(1), one O(12), one O(13), one O(2), and one O(3) atom. The Cu(2)-O(1) bond length is 2.25 Å. The Cu(2)-O(12) bond length is 2.10 Å. The Cu(2)-O(13) bond length is 2.19 Å. The Cu(2)-O(2) bond length is 2.16 Å. The Cu(2)-O(3) bond length is 1.91 Å. In the third Cu site, Cu(3) is bonded to one O(14), one O(15), one O(4), one O(8), and one O(9) atom to form CuO5 square pyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra, and edges with two equivalent Cu(3)O5 square pyramids. The Cu(3)-O(14) bond length is 2.04 Å. The Cu(3)-O(15) bond length is 2.08 Å. The Cu(3)-O(4) bond length is 2.12 Å. The Cu(3)-O(8) bond length is 2.11 Å. The Cu(3)-O(9) bond length is 2.12 Å. There are five inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(7) atom. The C(1)-O(3) bond length is 1.28 Å. The C(1)-O(4) bond length is 1.30 Å. The C(1)-O(7) bond length is 1.30 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(1), one O(5), and one O(8) atom. The C(2)-O(1) bond length is 1.30 Å. The C(2)-O(5) bond length is 1.31 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(2), one O(6), and one O(9) atom. The C(3)-O(2) bond length is 1.29 Å. The C(3)-O(6) bond length is 1.29 Å. The C(3)-O(9) bond length is 1.33 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(10), one O(12), and one O(14) atom. The C(4)-O(10) bond length is 1.30 Å. The C(4)-O(12) bond length is 1.29 Å. The C(4)-O(14) bond length is 1.30 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one O(11), one O(13), and one O(15) atom. The C(5)-O(11) bond length is 1.30 Å. The C(5)-O(13) bond length is 1.30 Å. The C(5)-O(15) bond length is 1.30 Å. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Cu(2), and one C(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Cu(2) and one C(3) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Cu(3), and one C(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu(1) and one C(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu(1) and one C(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(2), one Cu(1), and one C(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu(3) and one C(2) atom. In the ninth O site, O(9) is bonded to one Li(2), two equivalent Cu(3), and one C(3) atom to form distorted corner-sharing OLiCu2C tetrahedra. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Cu(1), and one C(4) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to two equivalent Cu(1) and one C(5) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to two equivalent Cu(2) and one C(4) atom. In the thirteenth O site, O(13) is bonded to one Li(2), two equivalent Cu(2), and one C(5) atom to form distorted corner-sharing OLiCu2C tetrahedra. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to two equivalent Cu(3) and one C(4) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to two equivalent Cu(3) and one C(5) atom.