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Title: Materials Data on La4Cu4Se3SO4 by Materials Project

Abstract

(LaO)4Cu4Se3S crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Cu4Se3S sheet oriented in the (0, 0, 1) direction and one LaO sheet oriented in the (0, 0, 1) direction. In the Cu4Se3S sheet, Cu1+ is bonded to three Se2- and one S2- atom to form a mixture of edge and corner-sharing CuSe3S tetrahedra. There are one shorter (2.52 Å) and two longer (2.53 Å) Cu–Se bond lengths. The Cu–S bond length is 2.42 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms. S2- is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms. In the LaO sheet, there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All La–O bond lengths are 2.38 Å. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All La–O bond lengths are 2.39 Å. In the third La3+ site, La3+ is bonded inmore » a 4-coordinate geometry to four equivalent O2- atoms. All La–O bond lengths are 2.38 Å. O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra.« less

Publication Date:
Other Number(s):
mp-1223088
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; La4Cu4Se3SO4; Cu-La-O-S-Se
OSTI Identifier:
1680910
DOI:
https://doi.org/10.17188/1680910

Citation Formats

The Materials Project. Materials Data on La4Cu4Se3SO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680910.
The Materials Project. Materials Data on La4Cu4Se3SO4 by Materials Project. United States. doi:https://doi.org/10.17188/1680910
The Materials Project. 2020. "Materials Data on La4Cu4Se3SO4 by Materials Project". United States. doi:https://doi.org/10.17188/1680910. https://www.osti.gov/servlets/purl/1680910. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1680910,
title = {Materials Data on La4Cu4Se3SO4 by Materials Project},
author = {The Materials Project},
abstractNote = {(LaO)4Cu4Se3S crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Cu4Se3S sheet oriented in the (0, 0, 1) direction and one LaO sheet oriented in the (0, 0, 1) direction. In the Cu4Se3S sheet, Cu1+ is bonded to three Se2- and one S2- atom to form a mixture of edge and corner-sharing CuSe3S tetrahedra. There are one shorter (2.52 Å) and two longer (2.53 Å) Cu–Se bond lengths. The Cu–S bond length is 2.42 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms. S2- is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms. In the LaO sheet, there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All La–O bond lengths are 2.38 Å. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All La–O bond lengths are 2.39 Å. In the third La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All La–O bond lengths are 2.38 Å. O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra.},
doi = {10.17188/1680910},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}