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Title: Materials Data on CuAuSe4 by Materials Project

Abstract

AuCuSe4 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one AuCuSe4 sheet oriented in the (0, 0, 1) direction. Au5+ is bonded in a square co-planar geometry to four Se2- atoms. All Au–Se bond lengths are 2.53 Å. Cu3+ is bonded in a distorted trigonal pyramidal geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.42–2.50 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to one Au5+ and one Cu3+ atom. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to one Cu3+ atom. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to two equivalent Au5+ and one Cu3+ atom.

Publication Date:
Other Number(s):
mp-30151
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; CuAuSe4; Au-Cu-Se
OSTI Identifier:
1204568
DOI:
10.17188/1204568

Citation Formats

The Materials Project. Materials Data on CuAuSe4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204568.
The Materials Project. Materials Data on CuAuSe4 by Materials Project. United States. doi:10.17188/1204568.
The Materials Project. 2020. "Materials Data on CuAuSe4 by Materials Project". United States. doi:10.17188/1204568. https://www.osti.gov/servlets/purl/1204568. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1204568,
title = {Materials Data on CuAuSe4 by Materials Project},
author = {The Materials Project},
abstractNote = {AuCuSe4 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one AuCuSe4 sheet oriented in the (0, 0, 1) direction. Au5+ is bonded in a square co-planar geometry to four Se2- atoms. All Au–Se bond lengths are 2.53 Å. Cu3+ is bonded in a distorted trigonal pyramidal geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.42–2.50 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to one Au5+ and one Cu3+ atom. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to one Cu3+ atom. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to two equivalent Au5+ and one Cu3+ atom.},
doi = {10.17188/1204568},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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