LiHo2O3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. Li(1) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Ho(1)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Ho(1)O6 octahedra. The corner-sharing octahedral tilt angles are 2°. Ho(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form HoO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Ho(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with nine equivalent Ho(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Ho(1) atoms to form OLi3Ho3 octahedra that share corners with three equivalent O(2)Ho6 octahedra, corners with three equivalent O(1)Li3Ho3 octahedra, edges with three equivalent O(2)Ho6 octahedra, and edges with nine equivalent O(1)Li3Ho3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second O site, O(2) is bonded to six equivalent Ho(1) atoms to form OHo6 octahedra that share corners with six equivalent O(1)Li3Ho3 octahedra, edges with six equivalent O(2)Ho6 octahedra, and edges with six equivalent O(1)Li3Ho3 octahedra. The corner-sharing octahedral tilt angles are 4°.
LiHo2O3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. Li(1) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Ho(1)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Ho(1)O6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Li(1)-O(1) bond lengths are 2.34 Å. Ho(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form HoO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Ho(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with nine equivalent Ho(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. All Ho(1)-O(1) bond lengths are 2.28 Å. All Ho(1)-O(2) bond lengths are 2.40 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Ho(1) atoms to form OLi3Ho3 octahedra that share corners with three equivalent O(2)Ho6 octahedra, corners with three equivalent O(1)Li3Ho3 octahedra, edges with three equivalent O(2)Ho6 octahedra, and edges with nine equivalent O(1)Li3Ho3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second O site, O(2) is bonded to six equivalent Ho(1) atoms to form OHo6 octahedra that share corners with six equivalent O(1)Li3Ho3 octahedra, edges with six equivalent O(2)Ho6 octahedra, and edges with six equivalent O(1)Li3Ho3 octahedra. The corner-sharing octahedral tilt angles are 4°.