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Title: Materials Data on LiPrS2 by Materials Project

Abstract

LiPrS2 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 PrS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.77 Å) and four longer (2.89 Å) Li–S bond lengths. Pr3+ is bonded to six S2- atoms to form PrS6 octahedra that share corners with six equivalent PrS6 octahedra, edges with four equivalent PrS6 octahedra, and edges with eight equivalent LiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.77 Å) and four longer (2.89 Å) Pr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Li1+ and four equivalent Pr3+ atoms to form a mixture of corner and edge-sharing SLi2Pr4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four equivalent Li1+ and two equivalent Pr3+ atoms to form SLi4Pr2 octahedra that share corners with six equivalent SLi4Pr2 octahedra and edges with twelve SLi2Pr4 octahedra. The corner-sharing octahedralmore » tilt angles are 0°.« less

Authors:
Publication Date:
Other Number(s):
mp-1222298
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; LiPrS2; Li-Pr-S
OSTI Identifier:
1651448
DOI:
https://doi.org/10.17188/1651448

Citation Formats

The Materials Project. Materials Data on LiPrS2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1651448.
The Materials Project. Materials Data on LiPrS2 by Materials Project. United States. doi:https://doi.org/10.17188/1651448
The Materials Project. 2020. "Materials Data on LiPrS2 by Materials Project". United States. doi:https://doi.org/10.17188/1651448. https://www.osti.gov/servlets/purl/1651448. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1651448,
title = {Materials Data on LiPrS2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiPrS2 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 PrS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.77 Å) and four longer (2.89 Å) Li–S bond lengths. Pr3+ is bonded to six S2- atoms to form PrS6 octahedra that share corners with six equivalent PrS6 octahedra, edges with four equivalent PrS6 octahedra, and edges with eight equivalent LiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.77 Å) and four longer (2.89 Å) Pr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Li1+ and four equivalent Pr3+ atoms to form a mixture of corner and edge-sharing SLi2Pr4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four equivalent Li1+ and two equivalent Pr3+ atoms to form SLi4Pr2 octahedra that share corners with six equivalent SLi4Pr2 octahedra and edges with twelve SLi2Pr4 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1651448},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}