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Title: Materials Data on LiNdS2 by Materials Project

Abstract

LiNdS2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent NdS6 octahedra, corners with four equivalent LiS6 octahedra, edges with four equivalent LiS6 octahedra, and edges with eight equivalent NdS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.82 Å) and two longer (2.84 Å) Li–S bond lengths. Nd3+ is bonded to six S2- atoms to form NdS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four equivalent NdS6 octahedra, edges with four equivalent NdS6 octahedra, and edges with eight equivalent LiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.82 Å) and two longer (2.83 Å) Nd–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Nd3+ atoms to form a mixture of edge and corner-sharing SLi3Nd3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Nd3+ atoms to form a mixture of edge and corner-sharing SLi3Nd3more » octahedra. The corner-sharing octahedral tilt angles are 0°. In the third S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Nd3+ atoms to form a mixture of edge and corner-sharing SLi3Nd3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.82 Å) and one longer (2.83 Å) S–Nd bond lengths. In the fourth S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Nd3+ atoms to form a mixture of edge and corner-sharing SLi3Nd3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.82 Å) and one longer (2.84 Å) S–Li bond lengths.« less

Authors:
Publication Date:
Other Number(s):
mp-36791
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; LiNdS2; Li-Nd-S
OSTI Identifier:
1207230
DOI:
https://doi.org/10.17188/1207230

Citation Formats

The Materials Project. Materials Data on LiNdS2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207230.
The Materials Project. Materials Data on LiNdS2 by Materials Project. United States. doi:https://doi.org/10.17188/1207230
The Materials Project. 2020. "Materials Data on LiNdS2 by Materials Project". United States. doi:https://doi.org/10.17188/1207230. https://www.osti.gov/servlets/purl/1207230. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1207230,
title = {Materials Data on LiNdS2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiNdS2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent NdS6 octahedra, corners with four equivalent LiS6 octahedra, edges with four equivalent LiS6 octahedra, and edges with eight equivalent NdS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.82 Å) and two longer (2.84 Å) Li–S bond lengths. Nd3+ is bonded to six S2- atoms to form NdS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four equivalent NdS6 octahedra, edges with four equivalent NdS6 octahedra, and edges with eight equivalent LiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.82 Å) and two longer (2.83 Å) Nd–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Nd3+ atoms to form a mixture of edge and corner-sharing SLi3Nd3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Nd3+ atoms to form a mixture of edge and corner-sharing SLi3Nd3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Nd3+ atoms to form a mixture of edge and corner-sharing SLi3Nd3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.82 Å) and one longer (2.83 Å) S–Nd bond lengths. In the fourth S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Nd3+ atoms to form a mixture of edge and corner-sharing SLi3Nd3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.82 Å) and one longer (2.84 Å) S–Li bond lengths.},
doi = {10.17188/1207230},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}