Li2CuBiO4 is Caswellsilverite-derived structured and crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two O(1,1) and four equivalent O(2) 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(2)O6 octahedra, edges with four equivalent Cu(1)O6 octahedra, and edges with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second Li site, Li(2) is bonded to two O(2,2) and four O(1,1) atoms to form LiO6 octahedra that share corners with two equivalent Bi(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Cu(1)O6 octahedra, and edges with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Cu(1) is bonded to two O(1,1) and four equivalent O(2) 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(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. Bi(1) is bonded to two equivalent O(2) and four O(1,1) atoms to form BiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Bi(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Cu(1), and two equivalent Bi(1) atoms to form OLi3CuBi2 octahedra that share corners with six O(1,1)Li3CuBi2 octahedra; edges with four equivalent O(1)Li3CuBi2 octahedra; and edges with eight O(2,2)Li3Cu2Bi octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Cu(1), and one Bi(1) atom to form OLi3Cu2Bi octahedra that share corners with six equivalent O(2)Li3Cu2Bi octahedra; edges with four equivalent O(2)Li3Cu2Bi octahedra; and edges with eight O(1,1,1,1)Li3CuBi2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the third O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Cu(1), and two equivalent Bi(1) atoms to form OLi3CuBi2 octahedra that share corners with six O(1,1)Li3CuBi2 octahedra; edges with four equivalent O(1)Li3CuBi2 octahedra; and edges with eight O(2,2)Li3Cu2Bi octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Cu(1), and two equivalent Bi(1) atoms to form OLi3CuBi2 octahedra that share corners with six O(1,1)Li3CuBi2 octahedra; edges with four equivalent O(1)Li3CuBi2 octahedra; and edges with eight O(2,2)Li3Cu2Bi octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fifth O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Cu(1), and one Bi(1) atom to form OLi3Cu2Bi octahedra that share corners with six O(2,2)Li3Cu2Bi octahedra; edges with four equivalent O(2)Li3Cu2Bi octahedra; and edges with eight O(1,1,1,1)Li3CuBi2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the sixth O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Cu(1), and two equivalent Bi(1) atoms to form OLi3CuBi2 octahedra that share corners with six O(1,1)Li3CuBi2 octahedra; edges with four equivalent O(1)Li3CuBi2 octahedra; and edges with eight O(2,2)Li3Cu2Bi octahedra. The corner-sharing octahedral tilt angles range from 0-1°.
Li2CuBiO4 is Caswellsilverite-derived structured and crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two O(1,1) and four equivalent O(2) 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(2)O6 octahedra, edges with four equivalent Cu(1)O6 octahedra, and edges with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. Both Li(1)-O(1,1) bond lengths are 2.36 Å. All Li(1)-O(2) bond lengths are 2.18 Å. In the second Li site, Li(2) is bonded to two O(2,2) and four O(1,1) atoms to form LiO6 octahedra that share corners with two equivalent Bi(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Cu(1)O6 octahedra, and edges with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Both Li(2)-O(2,2) bond lengths are 2.45 Å. All Li(2)-O(1,1) bond lengths are 2.18 Å. Cu(1) is bonded to two O(1,1) and four equivalent O(2) 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(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. Both Cu(1)-O(1,1) bond lengths are 2.32 Å. All Cu(1)-O(2) bond lengths are 2.18 Å. Bi(1) is bonded to two equivalent O(2) and four O(1,1) atoms to form BiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Bi(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Both Bi(1)-O(2) bond lengths are 2.23 Å. All Bi(1)-O(1,1) bond lengths are 2.18 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Cu(1), and two equivalent Bi(1) atoms to form OLi3CuBi2 octahedra that share corners with six O(1,1)Li3CuBi2 octahedra; edges with four equivalent O(1)Li3CuBi2 octahedra; and edges with eight O(2,2)Li3Cu2Bi octahedra. The corner-sharing octahedral tilt angles range from 0-1°. The O(1)-Li(1) bond length is 2.36 Å. Both O(1)-Li(2) bond lengths are 2.18 Å. Both O(1)-Bi(1) bond lengths are 2.18 Å. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Cu(1), and one Bi(1) atom to form OLi3Cu2Bi octahedra that share corners with six equivalent O(2)Li3Cu2Bi octahedra; edges with four equivalent O(2)Li3Cu2Bi octahedra; and edges with eight O(1,1,1,1)Li3CuBi2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the third O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Cu(1), and two equivalent Bi(1) atoms to form OLi3CuBi2 octahedra that share corners with six O(1,1)Li3CuBi2 octahedra; edges with four equivalent O(1)Li3CuBi2 octahedra; and edges with eight O(2,2)Li3Cu2Bi octahedra. The corner-sharing octahedral tilt angles range from 0-1°. The O(1)-Li(1) bond length is 2.36 Å. In the fourth O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Cu(1), and two equivalent Bi(1) atoms to form OLi3CuBi2 octahedra that share corners with six O(1,1)Li3CuBi2 octahedra; edges with four equivalent O(1)Li3CuBi2 octahedra; and edges with eight O(2,2)Li3Cu2Bi octahedra. The corner-sharing octahedral tilt angles range from 0-1°. The O(1)-Cu(1) bond length is 2.32 Å. In the fifth O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Cu(1), and one Bi(1) atom to form OLi3Cu2Bi octahedra that share corners with six O(2,2)Li3Cu2Bi octahedra; edges with four equivalent O(2)Li3Cu2Bi octahedra; and edges with eight O(1,1,1,1)Li3CuBi2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. Both O(2)-Li(1) bond lengths are 2.18 Å. Both O(2)-Cu(1) bond lengths are 2.18 Å. The O(2)-Bi(1) bond length is 2.23 Å. In the sixth O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Cu(1), and two equivalent Bi(1) atoms to form OLi3CuBi2 octahedra that share corners with six O(1,1)Li3CuBi2 octahedra; edges with four equivalent O(1)Li3CuBi2 octahedra; and edges with eight O(2,2)Li3Cu2Bi octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Both O(1)-Li(2) bond lengths are 2.18 Å. The O(1)-Cu(1) bond length is 2.32 Å. Both O(1)-Bi(1) bond lengths are 2.18 Å.