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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiHoS2 by Materials Project

LiHoS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with six equivalent HoS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent HoS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–S bond lengths are 2.73 Å. Ho3+ is bonded to six equivalent S2- atoms to form HoS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent HoS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ho–S bond lengths are 2.72 Å. S2- is bonded to three equivalent Li1+ and three equivalent Ho3+ atoms to form a mixture of corner and edge-sharing SLi3Ho3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiHoS2 by Materials Project

LiHoS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with four equivalent LiS6 octahedra, and edges with eight equivalent HoS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.65 Å) and four longer (2.76 Å) Li–S bond lengths. Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with six equivalent HoS6 octahedra, edges with four equivalent HoS6 octahedra, and edges with eight equivalent LiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.65 Å) and four longer (2.76 Å) Ho–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Li1+ and four equivalent Ho3+ atoms to form a mixture of edge and corner-sharing SLi2Ho4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four equivalent Li1+ and two equivalent Ho3+ atoms to form SLi4Ho2 octahedra that share corners with six equivalent SLi4Ho2 octahedra and edges with twelve SLi2Ho4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(HoS2)3 by Materials Project

HoLi(HoS2)2(S)2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two holmium molecules; four hydrogen sulfide molecules; and one Li(HoS2)2 sheet oriented in the (0, 0, 1) direction. In the Li(HoS2)2 sheet, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent S+1.67- atoms. All Li–S bond lengths are 2.47 Å. Ho3+ is bonded in a linear geometry to two equivalent S+1.67- atoms. Both Ho–S bond lengths are 2.51 Å. S+1.67- is bonded in a distorted linear geometry to one Li1+ and one Ho3+ atom.

36 MATERIALS SCIENCE↗