Materials Data on LiHoS2 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1662740· OSTI ID:1662740

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°.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1662740
• Report Number(s): mp-1222279
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ho-Li-S
LiHoS2
crystal structure