Li2CoCuO4 is Caswellsilverite-derived structured and crystallizes in the tetragonal P-4m2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, edges with four equivalent Co(1)O6 octahedra, and edges with four equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Cu(2)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, edges with four equivalent Co(1)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the third Li site, Li(3) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with two equivalent Cu(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. Co(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form CoO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with two equivalent Cu(2)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form CuO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Cu(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second Cu site, Cu(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form CuO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Cu(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(3), two equivalent Co(1), and one Cu(2) atom to form OLi3Co2Cu octahedra that share corners with six equivalent O(1)Li3Co2Cu octahedra, edges with four equivalent O(2)Li3Co2Cu octahedra, edges with four equivalent O(3)Li3CoCu2 octahedra, and edges with four equivalent O(4)Li3CoCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(3), two equivalent Co(1), and one Cu(1) atom to form OLi3Co2Cu octahedra that share corners with six equivalent O(2)Li3Co2Cu octahedra, edges with four equivalent O(1)Li3Co2Cu octahedra, edges with four equivalent O(3)Li3CoCu2 octahedra, and edges with four equivalent O(4)Li3CoCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the third O site, O(3) is bonded to one Li(3), two equivalent Li(1), one Co(1), and two equivalent Cu(2) atoms to form OLi3CoCu2 octahedra that share corners with two equivalent O(4)Li3CoCu2 octahedra, corners with four equivalent O(3)Li3CoCu2 octahedra, edges with four equivalent O(1)Li3Co2Cu octahedra, edges with four equivalent O(2)Li3Co2Cu octahedra, and edges with four equivalent O(3)Li3CoCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Li(2), one Co(1), and two equivalent Cu(1) atoms to form OLi3CoCu2 octahedra that share corners with two equivalent O(3)Li3CoCu2 octahedra, corners with four equivalent O(4)Li3CoCu2 octahedra, edges with four equivalent O(1)Li3Co2Cu octahedra, edges with four equivalent O(2)Li3Co2Cu octahedra, and edges with four equivalent O(4)Li3CoCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°.
Li2CoCuO4 is Caswellsilverite-derived structured and crystallizes in the tetragonal P-4m2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, edges with four equivalent Co(1)O6 octahedra, and edges with four equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. Both Li(1)-O(2) bond lengths are 2.35 Å. All Li(1)-O(3) bond lengths are 2.04 Å. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Cu(2)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, edges with four equivalent Co(1)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. Both Li(2)-O(1) bond lengths are 2.35 Å. All Li(2)-O(4) bond lengths are 2.04 Å. In the third Li site, Li(3) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with two equivalent Cu(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. The Li(3)-O(3) bond length is 2.27 Å. The Li(3)-O(4) bond length is 2.24 Å. Both Li(3)-O(1) bond lengths are 2.05 Å. Both Li(3)-O(2) bond lengths are 2.05 Å. Co(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form CoO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with two equivalent Cu(2)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. The Co(1)-O(3) bond length is 2.01 Å. The Co(1)-O(4) bond length is 2.02 Å. Both Co(1)-O(1) bond lengths are 2.05 Å. Both Co(1)-O(2) bond lengths are 2.05 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form CuO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Cu(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. Both Cu(1)-O(2) bond lengths are 1.91 Å. All Cu(1)-O(4) bond lengths are 2.04 Å. In the second Cu site, Cu(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form CuO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Cu(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. Both Cu(2)-O(1) bond lengths are 1.92 Å. All Cu(2)-O(3) bond lengths are 2.04 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(3), two equivalent Co(1), and one Cu(2) atom to form OLi3Co2Cu octahedra that share corners with six equivalent O(1)Li3Co2Cu octahedra, edges with four equivalent O(2)Li3Co2Cu octahedra, edges with four equivalent O(3)Li3CoCu2 octahedra, and edges with four equivalent O(4)Li3CoCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(3), two equivalent Co(1), and one Cu(1) atom to form OLi3Co2Cu octahedra that share corners with six equivalent O(2)Li3Co2Cu octahedra, edges with four equivalent O(1)Li3Co2Cu octahedra, edges with four equivalent O(3)Li3CoCu2 octahedra, and edges with four equivalent O(4)Li3CoCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the third O site, O(3) is bonded to one Li(3), two equivalent Li(1), one Co(1), and two equivalent Cu(2) atoms to form OLi3CoCu2 octahedra that share corners with two equivalent O(4)Li3CoCu2 octahedra, corners with four equivalent O(3)Li3CoCu2 octahedra, edges with four equivalent O(1)Li3Co2Cu octahedra, edges with four equivalent O(2)Li3Co2Cu octahedra, and edges with four equivalent O(3)Li3CoCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Li(2), one Co(1), and two equivalent Cu(1) atoms to form OLi3CoCu2 octahedra that share corners with two equivalent O(3)Li3CoCu2 octahedra, corners with four equivalent O(4)Li3CoCu2 octahedra, edges with four equivalent O(1)Li3Co2Cu octahedra, edges with four equivalent O(2)Li3Co2Cu octahedra, and edges with four equivalent O(4)Li3CoCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°.