LiLuFeZnO4 crystallizes in the monoclinic Cm space group. Li(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Lu(1)O6 octahedra, corners with three equivalent Zn(1)O4 tetrahedra, edges with three equivalent Lu(1)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with three equivalent Zn(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 5-6°. Lu(1) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form LuO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Fe(1)O4 tetrahedra, edges with three equivalent Li(1)O6 octahedra, and edges with six equivalent Lu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. Fe(1) is bonded to one O(4) and three equivalent O(1) atoms to form FeO4 tetrahedra that share corners with three equivalent Lu(1)O6 octahedra, corners with three equivalent Zn(1)O4 tetrahedra, and corners with six equivalent Fe(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-65°. Zn(1) is bonded to one O(1) and three equivalent O(2) atoms to form ZnO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Fe(1)O4 tetrahedra, corners with six equivalent Zn(1)O4 tetrahedra, and edges with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. There are four inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Fe(1) and one Zn(1) atom to form OZnFe3 tetrahedra that share corners with three equivalent O(2)Li3Zn3 octahedra and corners with six equivalent O(1)ZnFe3 tetrahedra. The corner-sharing octahedral tilt angles range from 67-69°. In the second O site, O(2) is bonded to three equivalent Li(1) and three equivalent Zn(1) atoms to form OLi3Zn3 octahedra that share corners with three equivalent O(3)Li3Lu3 octahedra, corners with three equivalent O(1)ZnFe3 tetrahedra, edges with three equivalent O(3)Li3Lu3 octahedra, and edges with six equivalent O(2)Li3Zn3 octahedra. The corner-sharing octahedral tilt angles are 2°. In the third O site, O(3) is bonded to three equivalent Li(1) and three equivalent Lu(1) atoms to form OLi3Lu3 octahedra that share corners with three equivalent O(2)Li3Zn3 octahedra, edges with three equivalent O(2)Li3Zn3 octahedra, and edges with six equivalent O(3)Li3Lu3 octahedra. The corner-sharing octahedral tilt angles are 2°. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Lu(1) and one Fe(1) atom.
LiLuFeZnO4 crystallizes in the monoclinic Cm space group. Li(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Lu(1)O6 octahedra, corners with three equivalent Zn(1)O4 tetrahedra, edges with three equivalent Lu(1)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with three equivalent Zn(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 5-6°. There is one shorter (2.26 Å) and two longer (2.31 Å) Li(1)-O(2) bond lengths. There is one shorter (2.33 Å) and two longer (2.37 Å) Li(1)-O(3) bond lengths. Lu(1) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form LuO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Fe(1)O4 tetrahedra, edges with three equivalent Li(1)O6 octahedra, and edges with six equivalent Lu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. There is one shorter (2.21 Å) and two longer (2.22 Å) Lu(1)-O(3) bond lengths. All Lu(1)-O(4) bond lengths are 2.21 Å. Fe(1) is bonded to one O(4) and three equivalent O(1) atoms to form FeO4 tetrahedra that share corners with three equivalent Lu(1)O6 octahedra, corners with three equivalent Zn(1)O4 tetrahedra, and corners with six equivalent Fe(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-65°. The Fe(1)-O(4) bond length is 2.01 Å. There is one shorter (2.00 Å) and two longer (2.07 Å) Fe(1)-O(1) bond lengths. Zn(1) is bonded to one O(1) and three equivalent O(2) atoms to form ZnO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Fe(1)O4 tetrahedra, corners with six equivalent Zn(1)O4 tetrahedra, and edges with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. The Zn(1)-O(1) bond length is 1.98 Å. All Zn(1)-O(2) bond lengths are 2.06 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Fe(1) and one Zn(1) atom to form OZnFe3 tetrahedra that share corners with three equivalent O(2)Li3Zn3 octahedra and corners with six equivalent O(1)ZnFe3 tetrahedra. The corner-sharing octahedral tilt angles range from 67-69°. In the second O site, O(2) is bonded to three equivalent Li(1) and three equivalent Zn(1) atoms to form OLi3Zn3 octahedra that share corners with three equivalent O(3)Li3Lu3 octahedra, corners with three equivalent O(1)ZnFe3 tetrahedra, edges with three equivalent O(3)Li3Lu3 octahedra, and edges with six equivalent O(2)Li3Zn3 octahedra. The corner-sharing octahedral tilt angles are 2°. In the third O site, O(3) is bonded to three equivalent Li(1) and three equivalent Lu(1) atoms to form OLi3Lu3 octahedra that share corners with three equivalent O(2)Li3Zn3 octahedra, edges with three equivalent O(2)Li3Zn3 octahedra, and edges with six equivalent O(3)Li3Lu3 octahedra. The corner-sharing octahedral tilt angles are 2°. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Lu(1) and one Fe(1) atom.