Li3CuCAsO7 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), and two equivalent O(4) atoms. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), one O(5), and one O(6) atom to form distorted LiO5 trigonal bipyramids that share corners with three equivalent As(1)O4 tetrahedra and edges with two equivalent Li(2)O5 trigonal bipyramids. Cu(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. As(1) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form AsO4 tetrahedra that share corners with six equivalent Li(2)O5 trigonal bipyramids. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Li(2), and one C(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Cu(1), and one C(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Li(2), one Cu(1), and one C(1) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Cu(1), and one As(1) atom to form a mixture of distorted edge and corner-sharing OLi2CuAs trigonal pyramids. In the fifth O site, O(5) is bonded to two equivalent Li(2), one Cu(1), and one As(1) atom to form corner-sharing OLi2CuAs tetrahedra. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Li(2), one Cu(1), and one As(1) atom.
Li3CuCAsO7 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), and two equivalent O(4) atoms. The Li(1)-O(1) bond length is 2.36 Å. The Li(1)-O(2) bond length is 2.11 Å. The Li(1)-O(3) bond length is 2.08 Å. Both Li(1)-O(4) bond lengths are 2.31 Å. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), one O(5), and one O(6) atom to form distorted LiO5 trigonal bipyramids that share corners with three equivalent As(1)O4 tetrahedra and edges with two equivalent Li(2)O5 trigonal bipyramids. The Li(2)-O(1) bond length is 1.98 Å. The Li(2)-O(3) bond length is 2.50 Å. The Li(2)-O(4) bond length is 2.16 Å. The Li(2)-O(5) bond length is 2.28 Å. The Li(2)-O(6) bond length is 2.02 Å. Cu(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. The Cu(1)-O(2) bond length is 2.11 Å. The Cu(1)-O(3) bond length is 2.55 Å. The Cu(1)-O(5) bond length is 2.03 Å. The Cu(1)-O(6) bond length is 2.31 Å. Both Cu(1)-O(4) bond lengths are 1.95 Å. 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 1.30 Å. The C(1)-O(2) bond length is 1.31 Å. The C(1)-O(3) bond length is 1.28 Å. As(1) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form AsO4 tetrahedra that share corners with six equivalent Li(2)O5 trigonal bipyramids. The As(1)-O(5) bond length is 1.74 Å. The As(1)-O(6) bond length is 1.70 Å. Both As(1)-O(4) bond lengths are 1.73 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Li(2), and one C(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Cu(1), and one C(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Li(2), one Cu(1), and one C(1) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Cu(1), and one As(1) atom to form a mixture of distorted edge and corner-sharing OLi2CuAs trigonal pyramids. In the fifth O site, O(5) is bonded to two equivalent Li(2), one Cu(1), and one As(1) atom to form corner-sharing OLi2CuAs tetrahedra. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Li(2), one Cu(1), and one As(1) atom.