DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on BaZrSe3 by Materials Project

Abstract

BaZrSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.33–3.90 Å. Zr4+ is bonded to six Se2- atoms to form edge-sharing ZrSe6 octahedra. There are a spread of Zr–Se bond distances ranging from 2.60–2.80 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Zr4+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and three equivalent Zr4+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Zr4+ atom.

Authors:
Publication Date:
Other Number(s):
mp-998427
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; BaZrSe3; Ba-Se-Zr
OSTI Identifier:
1317330
DOI:
https://doi.org/10.17188/1317330

Citation Formats

The Materials Project. Materials Data on BaZrSe3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1317330.
The Materials Project. Materials Data on BaZrSe3 by Materials Project. United States. doi:https://doi.org/10.17188/1317330
The Materials Project. 2020. "Materials Data on BaZrSe3 by Materials Project". United States. doi:https://doi.org/10.17188/1317330. https://www.osti.gov/servlets/purl/1317330. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1317330,
title = {Materials Data on BaZrSe3 by Materials Project},
author = {The Materials Project},
abstractNote = {BaZrSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.33–3.90 Å. Zr4+ is bonded to six Se2- atoms to form edge-sharing ZrSe6 octahedra. There are a spread of Zr–Se bond distances ranging from 2.60–2.80 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Zr4+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and three equivalent Zr4+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Zr4+ atom.},
doi = {10.17188/1317330},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}