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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiHoSe2 by Materials Project

LiHoSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Se2- atoms to form LiSe6 octahedra that share corners with six equivalent HoSe6 octahedra, edges with six equivalent LiSe6 octahedra, and edges with six equivalent HoSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Se bond lengths are 2.84 Å. Ho3+ is bonded to six equivalent Se2- atoms to form HoSe6 octahedra that share corners with six equivalent LiSe6 octahedra, edges with six equivalent LiSe6 octahedra, and edges with six equivalent HoSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ho–Se bond lengths are 2.86 Å. Se2- is bonded to three equivalent Li1+ and three equivalent Ho3+ atoms to form a mixture of corner and edge-sharing SeLi3Ho3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiHoSe2 by Materials Project

LiHoSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share corners with two equivalent HoSe6 octahedra, corners with four equivalent LiSe6 octahedra, edges with four equivalent LiSe6 octahedra, and edges with eight equivalent HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.84 Å) and two longer (2.93 Å) Li–Se bond lengths. Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with two equivalent LiSe6 octahedra, corners with four equivalent HoSe6 octahedra, edges with four equivalent HoSe6 octahedra, and edges with eight equivalent LiSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Ho–Se bond lengths are 2.84 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Ho3+ atoms to form a mixture of corner and edge-sharing SeLi3Ho3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Ho3+ atoms to form a mixture of corner and edge-sharing SeLi3Ho3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Ho3+ atoms to form a mixture of corner and edge-sharing SeLi3Ho3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Ho3+ atoms to form a mixture of corner and edge-sharing SeLi3Ho3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.84 Å) and one longer (2.93 Å) Se–Li bond lengths. All Se–Ho bond lengths are 2.84 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiHoSe2 by Materials Project

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°.

36 MATERIALS SCIENCE↗