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Title: Materials Data on La3CuS3O2 by Materials Project

Abstract

La3CuO2S3 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two La3CuO2S3 sheets oriented in the (0, 1, 0) direction. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted single-bond geometry to three equivalent S2- and one O2- atom. There are two shorter (2.92 Å) and one longer (3.10 Å) La–S bond lengths. The La–O bond length is 2.34 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to one S2- and three O2- atoms. The La–S bond length is 2.94 Å. There are one shorter (2.31 Å) and two longer (2.40 Å) La–O bond lengths. In the third La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.52 Å. Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.38 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Cu1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry tomore » four La3+ and two equivalent Cu1+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Cu1+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded to four La3+ atoms to form a mixture of distorted edge and corner-sharing OLa4 tetrahedra.« less

Publication Date:
Other Number(s):
mp-555681
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; La3CuS3O2; Cu-La-O-S
OSTI Identifier:
1268934
DOI:
10.17188/1268934

Citation Formats

The Materials Project. Materials Data on La3CuS3O2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268934.
The Materials Project. Materials Data on La3CuS3O2 by Materials Project. United States. doi:10.17188/1268934.
The Materials Project. 2020. "Materials Data on La3CuS3O2 by Materials Project". United States. doi:10.17188/1268934. https://www.osti.gov/servlets/purl/1268934. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1268934,
title = {Materials Data on La3CuS3O2 by Materials Project},
author = {The Materials Project},
abstractNote = {La3CuO2S3 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two La3CuO2S3 sheets oriented in the (0, 1, 0) direction. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted single-bond geometry to three equivalent S2- and one O2- atom. There are two shorter (2.92 Å) and one longer (3.10 Å) La–S bond lengths. The La–O bond length is 2.34 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to one S2- and three O2- atoms. The La–S bond length is 2.94 Å. There are one shorter (2.31 Å) and two longer (2.40 Å) La–O bond lengths. In the third La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.52 Å. Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.38 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Cu1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four La3+ and two equivalent Cu1+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Cu1+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded to four La3+ atoms to form a mixture of distorted edge and corner-sharing OLa4 tetrahedra.},
doi = {10.17188/1268934},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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