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Title: Materials Data on Ba(CuSe)2 by Materials Project

Abstract

BaCu2Se2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.23–3.43 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.50–2.58 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.47–2.64 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to three equivalent Ba2+ and four Cu1+ atoms. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four Cu1+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-4473
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; Ba(CuSe)2; Ba-Cu-Se
OSTI Identifier:
1208176
DOI:
10.17188/1208176

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba(CuSe)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1208176.
Persson, Kristin, & Project, Materials. Materials Data on Ba(CuSe)2 by Materials Project. United States. doi:10.17188/1208176.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba(CuSe)2 by Materials Project". United States. doi:10.17188/1208176. https://www.osti.gov/servlets/purl/1208176. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1208176,
title = {Materials Data on Ba(CuSe)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BaCu2Se2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.23–3.43 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.50–2.58 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.47–2.64 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to three equivalent Ba2+ and four Cu1+ atoms. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four Cu1+ atoms.},
doi = {10.17188/1208176},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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