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Title: Materials Data on La5Cu6S7O4 by Materials Project

Abstract

La5Cu6O4S7 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 2-coordinate geometry to six S2- and two equivalent O2- atoms. There are a spread of La–S bond distances ranging from 2.97–3.24 Å. There are one shorter (2.34 Å) and one longer (2.35 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to two equivalent S2- and four equivalent O2- atoms. Both La–S bond lengths are 3.20 Å. All La–O bond lengths are 2.38 Å. In the third La3+ site, La3+ is bonded in a 4-coordinate geometry to three S2- and four O2- atoms. There are one shorter (3.05 Å) and two longer (3.22 Å) La–S bond lengths. There are a spread of La–O bond distances ranging from 2.34–2.44 Å. There are four inequivalent Cu+1.17+ sites. In the first Cu+1.17+ site, Cu+1.17+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.46 Å. In the second Cu+1.17+ site, Cu+1.17+ is bonded to four S2- atoms to form a mixturemore » of corner and edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.46 Å. In the third Cu+1.17+ site, Cu+1.17+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. There are two shorter (2.39 Å) and two longer (2.40 Å) Cu–S bond lengths. In the fourth Cu+1.17+ site, Cu+1.17+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. There are two shorter (2.39 Å) and two longer (2.40 Å) Cu–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 12-coordinate geometry to four Cu+1.17+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent La3+ and four Cu+1.17+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four La3+ and four Cu+1.17+ atoms. In the fourth S2- site, S2- is bonded in a 7-coordinate geometry to three La3+ and four Cu+1.17+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent La3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded to four La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1223375
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; La5Cu6S7O4; Cu-La-O-S
OSTI Identifier:
1713416
DOI:
https://doi.org/10.17188/1713416

Citation Formats

The Materials Project. Materials Data on La5Cu6S7O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1713416.
The Materials Project. Materials Data on La5Cu6S7O4 by Materials Project. United States. doi:https://doi.org/10.17188/1713416
The Materials Project. 2020. "Materials Data on La5Cu6S7O4 by Materials Project". United States. doi:https://doi.org/10.17188/1713416. https://www.osti.gov/servlets/purl/1713416. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1713416,
title = {Materials Data on La5Cu6S7O4 by Materials Project},
author = {The Materials Project},
abstractNote = {La5Cu6O4S7 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 2-coordinate geometry to six S2- and two equivalent O2- atoms. There are a spread of La–S bond distances ranging from 2.97–3.24 Å. There are one shorter (2.34 Å) and one longer (2.35 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to two equivalent S2- and four equivalent O2- atoms. Both La–S bond lengths are 3.20 Å. All La–O bond lengths are 2.38 Å. In the third La3+ site, La3+ is bonded in a 4-coordinate geometry to three S2- and four O2- atoms. There are one shorter (3.05 Å) and two longer (3.22 Å) La–S bond lengths. There are a spread of La–O bond distances ranging from 2.34–2.44 Å. There are four inequivalent Cu+1.17+ sites. In the first Cu+1.17+ site, Cu+1.17+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.46 Å. In the second Cu+1.17+ site, Cu+1.17+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.46 Å. In the third Cu+1.17+ site, Cu+1.17+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. There are two shorter (2.39 Å) and two longer (2.40 Å) Cu–S bond lengths. In the fourth Cu+1.17+ site, Cu+1.17+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. There are two shorter (2.39 Å) and two longer (2.40 Å) Cu–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 12-coordinate geometry to four Cu+1.17+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent La3+ and four Cu+1.17+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four La3+ and four Cu+1.17+ atoms. In the fourth S2- site, S2- is bonded in a 7-coordinate geometry to three La3+ and four Cu+1.17+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent La3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded to four La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra.},
doi = {10.17188/1713416},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}