LiHoSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. Li(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form LiSe6 octahedra that share corners with six 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 octahedra are not tilted. Ho(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form HoSe6 octahedra that share corners with six 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 octahedra are not tilted. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Li(1) and four equivalent Ho(1) atoms to form SeLi2Ho4 octahedra that share corners with six equivalent Se(1)Li2Ho4 octahedra, edges with four equivalent Se(1)Li2Ho4 octahedra, and edges with eight equivalent Se(2)Li4Ho2 octahedra. The corner-sharing octahedra are not tilted. In the second Se site, Se(2) is bonded to four equivalent Li(1) and two equivalent Ho(1) atoms to form SeLi4Ho2 octahedra that share corners with six equivalent Se(2)Li4Ho2 octahedra, edges with four equivalent Se(2)Li4Ho2 octahedra, and edges with eight equivalent Se(1)Li2Ho4 octahedra. The corner-sharing octahedra are not tilted.
LiHoSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. Li(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form LiSe6 octahedra that share corners with six 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 octahedra are not tilted. Both Li(1)-Se(1) bond lengths are 2.77 Å. All Li(1)-Se(2) bond lengths are 2.88 Å. Ho(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form HoSe6 octahedra that share corners with six 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 octahedra are not tilted. Both Ho(1)-Se(2) bond lengths are 2.77 Å. All Ho(1)-Se(1) bond lengths are 2.88 Å. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Li(1) and four equivalent Ho(1) atoms to form SeLi2Ho4 octahedra that share corners with six equivalent Se(1)Li2Ho4 octahedra, edges with four equivalent Se(1)Li2Ho4 octahedra, and edges with eight equivalent Se(2)Li4Ho2 octahedra. The corner-sharing octahedra are not tilted. In the second Se site, Se(2) is bonded to four equivalent Li(1) and two equivalent Ho(1) atoms to form SeLi4Ho2 octahedra that share corners with six equivalent Se(2)Li4Ho2 octahedra, edges with four equivalent Se(2)Li4Ho2 octahedra, and edges with eight equivalent Se(1)Li2Ho4 octahedra. The corner-sharing octahedra are not tilted.