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Title: Materials Data on BaCu2SnSe4 by Materials Project

Abstract

BaCu2SnSe4 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.37–3.45 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra, corners with four equivalent SnSe4 tetrahedra, and an edgeedge with one CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.45–2.50 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with eight equivalent CuSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.59–2.61 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Cu1+, and one Sn4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Cu1+, and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Cu1+, and one Sn4+ atom.

Publication Date:
Other Number(s):
mp-12364
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; BaCu2SnSe4; Ba-Cu-Se-Sn
OSTI Identifier:
1188732
DOI:
https://doi.org/10.17188/1188732

Citation Formats

The Materials Project. Materials Data on BaCu2SnSe4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1188732.
The Materials Project. Materials Data on BaCu2SnSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1188732
The Materials Project. 2020. "Materials Data on BaCu2SnSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1188732. https://www.osti.gov/servlets/purl/1188732. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1188732,
title = {Materials Data on BaCu2SnSe4 by Materials Project},
author = {The Materials Project},
abstractNote = {BaCu2SnSe4 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.37–3.45 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra, corners with four equivalent SnSe4 tetrahedra, and an edgeedge with one CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.45–2.50 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with eight equivalent CuSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.59–2.61 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Cu1+, and one Sn4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Cu1+, and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Cu1+, and one Sn4+ atom.},
doi = {10.17188/1188732},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}