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Title: Materials Data on La2CuS4 by Materials Project

Abstract

La2CuS4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.93–3.51 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.86–3.38 Å. Cu2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.23–2.96 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three La3+, one Cu2+, and one S2- atom. The S–S bond length is 2.11 Å. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five La3+ and one Cu2+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Cu2+ atom. In the fourth S2- site, S2- is bonded to four La3+ and one Cu2+ atom to form a mixture of distorted corner and edge-sharing SLa4Cu trigonal bipyramids.

Authors:
Publication Date:
Other Number(s):
mp-31273
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; La2CuS4; Cu-La-S
OSTI Identifier:
1205549
DOI:
https://doi.org/10.17188/1205549

Citation Formats

The Materials Project. Materials Data on La2CuS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205549.
The Materials Project. Materials Data on La2CuS4 by Materials Project. United States. doi:https://doi.org/10.17188/1205549
The Materials Project. 2020. "Materials Data on La2CuS4 by Materials Project". United States. doi:https://doi.org/10.17188/1205549. https://www.osti.gov/servlets/purl/1205549. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1205549,
title = {Materials Data on La2CuS4 by Materials Project},
author = {The Materials Project},
abstractNote = {La2CuS4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.93–3.51 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.86–3.38 Å. Cu2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.23–2.96 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three La3+, one Cu2+, and one S2- atom. The S–S bond length is 2.11 Å. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five La3+ and one Cu2+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Cu2+ atom. In the fourth S2- site, S2- is bonded to four La3+ and one Cu2+ atom to form a mixture of distorted corner and edge-sharing SLa4Cu trigonal bipyramids.},
doi = {10.17188/1205549},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}