LiHoSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. Li(1) is bonded to six Se(1,1) atoms to form LiSe6 octahedra that share corners with two equivalent Ho(1)Se6 octahedra, corners with four equivalent Li(1)Se6 octahedra, edges with four equivalent Li(1)Se6 octahedra, and edges with eight equivalent Ho(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. Ho(1) is bonded to six equivalent Se(1) atoms to form HoSe6 octahedra that share corners with two equivalent Li(1)Se6 octahedra, corners with four equivalent Ho(1)Se6 octahedra, edges with four equivalent Ho(1)Se6 octahedra, and edges with eight equivalent Li(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Li(1) and three equivalent Ho(1) atoms to form a mixture of corner and edge-sharing SeLi3Ho3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Se site, Se(1) is bonded to three equivalent Li(1) and three equivalent Ho(1) atoms to form a mixture of corner and edge-sharing SeLi3Ho3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°.
LiHoSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. Li(1) is bonded to six Se(1,1) atoms to form LiSe6 octahedra that share corners with two equivalent Ho(1)Se6 octahedra, corners with four equivalent Li(1)Se6 octahedra, edges with four equivalent Li(1)Se6 octahedra, and edges with eight equivalent Ho(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are four shorter (2.82 Å) and two longer (2.92 Å) Li(1)-Se(1,1) bond lengths. Ho(1) is bonded to six equivalent Se(1) atoms to form HoSe6 octahedra that share corners with two equivalent Li(1)Se6 octahedra, corners with four equivalent Ho(1)Se6 octahedra, edges with four equivalent Ho(1)Se6 octahedra, and edges with eight equivalent Li(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are four shorter (2.82 Å) and two longer (2.83 Å) Ho(1)-Se(1) bond lengths. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Li(1) and three equivalent Ho(1) atoms to form a mixture of corner and edge-sharing SeLi3Ho3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Se site, Se(1) is bonded to three equivalent Li(1) and three equivalent Ho(1) atoms to form a mixture of corner and edge-sharing SeLi3Ho3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are two shorter (2.82 Å) and one longer (2.83 Å) Se(1)-Ho(1) bond length.