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Title: Materials Data on LiHoS2 by Materials Project

Abstract

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 octahedralmore » tilt angles are 0°.« less

Publication Date:
Other Number(s):
mp-1222279
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; LiHoS2; Ho-Li-S
OSTI Identifier:
1662740
DOI:
https://doi.org/10.17188/1662740

Citation Formats

The Materials Project. Materials Data on LiHoS2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662740.
The Materials Project. Materials Data on LiHoS2 by Materials Project. United States. doi:https://doi.org/10.17188/1662740
The Materials Project. 2020. "Materials Data on LiHoS2 by Materials Project". United States. doi:https://doi.org/10.17188/1662740. https://www.osti.gov/servlets/purl/1662740. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1662740,
title = {Materials Data on LiHoS2 by Materials Project},
author = {The Materials Project},
abstractNote = {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°.},
doi = {10.17188/1662740},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}