LiLa8Cu3O16 is (La,Ba)CuO4-derived structured and crystallizes in the triclinic P-1 space group. Li(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Cu(2)O6 octahedra and corners with two equivalent Cu(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(7), one O(8), and two equivalent O(6) atoms. In the second La site, La(2) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(6), one O(7), one O(8), and two equivalent O(5) atoms. In the third La site, La(3) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), one O(8), and two equivalent O(7) atoms. In the fourth La site, La(4) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), and two equivalent O(8) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. In the second Cu site, Cu(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(7) atoms to form CuO6 octahedra that share corners with two equivalent Li(1)O6 octahedra and corners with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the third Cu site, Cu(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(8) atoms to form CuO6 octahedra that share corners with two equivalent Li(1)O6 octahedra and corners with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one La(1), one La(2), one La(3), one La(4), and one Cu(3) atom to form distorted OLiLa4Cu octahedra that share corners with two equivalent O(1)LiLa4Cu octahedra, edges with two equivalent O(2)La4Cu2 octahedra, faces with two equivalent O(3)La4Cu2 octahedra, and faces with two equivalent O(4)LiLa4Cu octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one La(1), one La(2), one La(3), one La(4), one Cu(1), and one Cu(2) atom to form distorted OLa4Cu2 octahedra that share corners with two equivalent O(2)La4Cu2 octahedra, edges with two equivalent O(1)LiLa4Cu octahedra, faces with two equivalent O(3)La4Cu2 octahedra, and faces with two equivalent O(4)LiLa4Cu octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one La(1), one La(2), one La(3), one La(4), one Cu(1), and one Cu(3) atom to form distorted OLa4Cu2 octahedra that share corners with two equivalent O(3)La4Cu2 octahedra, edges with two equivalent O(4)LiLa4Cu octahedra, faces with two equivalent O(2)La4Cu2 octahedra, and faces with two equivalent O(1)LiLa4Cu octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to one Li(1), one La(1), one La(2), one La(3), one La(4), and one Cu(2) atom to form distorted OLiLa4Cu octahedra that share corners with two equivalent O(4)LiLa4Cu octahedra, edges with two equivalent O(3)La4Cu2 octahedra, faces with two equivalent O(2)La4Cu2 octahedra, and faces with two equivalent O(1)LiLa4Cu octahedra. The corner-sharing octahedra are not tilted. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Li(1), one La(1), one La(3), one La(4), and two equivalent La(2) atoms. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one La(2), one La(3), one La(4), two equivalent La(1), and one Cu(1) atom. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to one La(1), one La(2), one La(4), two equivalent La(3), and one Cu(2) atom. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to one La(1), one La(2), one La(3), two equivalent La(4), and one Cu(3) atom.
LiLa8Cu3O16 is (La,Ba)CuO4-derived structured and crystallizes in the triclinic P-1 space group. Li(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Cu(2)O6 octahedra and corners with two equivalent Cu(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. Both Li(1)-O(1) bond lengths are 1.94 Å. Both Li(1)-O(4) bond lengths are 1.94 Å. Both Li(1)-O(5) bond lengths are 2.39 Å. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(7), one O(8), and two equivalent O(6) atoms. The La(1)-O(1) bond length is 2.63 Å. The La(1)-O(2) bond length is 2.63 Å. The La(1)-O(3) bond length is 2.66 Å. The La(1)-O(4) bond length is 2.60 Å. The La(1)-O(5) bond length is 2.71 Å. The La(1)-O(7) bond length is 2.89 Å. The La(1)-O(8) bond length is 2.63 Å. There is one shorter (2.37 Å) and one longer (2.77 Å) La(1)-O(6) bond length. In the second La site, La(2) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(6), one O(7), one O(8), and two equivalent O(5) atoms. The La(2)-O(1) bond length is 2.59 Å. The La(2)-O(2) bond length is 2.66 Å. The La(2)-O(3) bond length is 2.62 Å. The La(2)-O(4) bond length is 2.63 Å. The La(2)-O(6) bond length is 2.77 Å. The La(2)-O(7) bond length is 2.63 Å. The La(2)-O(8) bond length is 2.89 Å. There is one shorter (2.37 Å) and one longer (2.71 Å) La(2)-O(5) bond length. In the third La site, La(3) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), one O(8), and two equivalent O(7) atoms. The La(3)-O(1) bond length is 2.60 Å. The La(3)-O(2) bond length is 2.66 Å. The La(3)-O(3) bond length is 2.66 Å. The La(3)-O(4) bond length is 2.60 Å. The La(3)-O(5) bond length is 2.83 Å. The La(3)-O(6) bond length is 2.66 Å. The La(3)-O(8) bond length is 2.76 Å. There is one shorter (2.31 Å) and one longer (2.76 Å) La(3)-O(7) bond length. In the fourth La site, La(4) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), and two equivalent O(8) atoms. The La(4)-O(1) bond length is 2.63 Å. The La(4)-O(2) bond length is 2.63 Å. The La(4)-O(3) bond length is 2.63 Å. The La(4)-O(4) bond length is 2.63 Å. The La(4)-O(5) bond length is 2.61 Å. The La(4)-O(6) bond length is 2.89 Å. The La(4)-O(7) bond length is 2.75 Å. There is one shorter (2.31 Å) and one longer (2.75 Å) La(4)-O(8) bond length. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. Both Cu(1)-O(2) bond lengths are 1.92 Å. Both Cu(1)-O(3) bond lengths are 1.92 Å. Both Cu(1)-O(6) bond lengths are 2.38 Å. In the second Cu site, Cu(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(7) atoms to form CuO6 octahedra that share corners with two equivalent Li(1)O6 octahedra and corners with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles are 3°. Both Cu(2)-O(2) bond lengths are 1.88 Å. Both Cu(2)-O(4) bond lengths are 1.86 Å. Both Cu(2)-O(7) bond lengths are 2.45 Å. In the third Cu site, Cu(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(8) atoms to form CuO6 octahedra that share corners with two equivalent Li(1)O6 octahedra and corners with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles are 2°. Both Cu(3)-O(1) bond lengths are 1.86 Å. Both Cu(3)-O(3) bond lengths are 1.88 Å. Both Cu(3)-O(8) bond lengths are 2.45 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one La(1), one La(2), one La(3), one La(4), and one Cu(3) atom to form distorted OLiLa4Cu octahedra that share corners with two equivalent O(1)LiLa4Cu octahedra, edges with two equivalent O(2)La4Cu2 octahedra, faces with two equivalent O(3)La4Cu2 octahedra, and faces with two equivalent O(4)LiLa4Cu octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one La(1), one La(2), one La(3), one La(4), one Cu(1), and one Cu(2) atom to form distorted OLa4Cu2 octahedra that share corners with two equivalent O(2)La4Cu2 octahedra, edges with two equivalent O(1)LiLa4Cu octahedra, faces with two equivalent O(3)La4Cu2 octahedra, and faces with two equivalent O(4)LiLa4Cu octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one La(1), one La(2), one La(3), one La(4), one Cu(1), and one Cu(3) atom to form distorted OLa4Cu2 octahedra that share corners with two equivalent O(3)La4Cu2 octahedra, edges with two equivalent O(4)LiLa4Cu octahedra, faces with two equivalent O(2)La4Cu2 octahedra, and faces with two equivalent O(1)LiLa4Cu octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to one Li(1), one La(1), one La(2), one La(3), one La(4), and one Cu(2) atom to form distorted OLiLa4Cu octahedra that share corners with two equivalent O(4)LiLa4Cu octahedra, edges with two equivalent O(3)La4Cu2 octahedra, faces with two equivalent O(2)La4Cu2 octahedra, and faces with two equivalent O(1)LiLa4Cu octahedra. The corner-sharing octahedra are not tilted. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Li(1), one La(1), one La(3), one La(4), and two equivalent La(2) atoms. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one La(2), one La(3), one La(4), two equivalent La(1), and one Cu(1) atom. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to one La(1), one La(2), one La(4), two equivalent La(3), and one Cu(2) atom. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to one La(1), one La(2), one La(3), two equivalent La(4), and one Cu(3) atom.