Materials Data on LiHoSe2 by Materials Project

Abstract

LiHoSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share corners with six equivalent LiSe6 octahedra, edges with four equivalent LiSe6 octahedra, and edges with eight equivalent HoSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.77 Å) and four longer (2.88 Å) Li–Se bond lengths. Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with six equivalent HoSe6 octahedra, edges with four equivalent HoSe6 octahedra, and edges with eight equivalent LiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.77 Å) and four longer (2.88 Å) Ho–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Li1+ and four equivalent Ho3+ atoms to form a mixture of corner and edge-sharing SeLi2Ho4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to four equivalent Li1+ and two equivalent Ho3+ atoms to form SeLi4Ho2 octahedra that share corners with six equivalent SeLi4Ho2 octahedra and edges with twelve SeLi2Ho4 octahedra. The corner-sharing octahedral tilt angles are 0°.