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Title: Materials Data on Ba2YBr7 by Materials Project

Abstract

Ba2YBr7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.32–3.63 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.23–3.58 Å. Y3+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Y–Br bond distances ranging from 2.75–2.83 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the second Br1- site, Br1- is bonded to four Ba2+ atoms to form a mixture of distorted edge and corner-sharing BrBa4 tetrahedra. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ba2+ and one Y3+ atom. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+more » and one Y3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the seventh Br1- site, Br1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom.« less

Publication Date:
Other Number(s):
mp-768427
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; Ba2YBr7; Ba-Br-Y
OSTI Identifier:
1298418
DOI:
https://doi.org/10.17188/1298418

Citation Formats

The Materials Project. Materials Data on Ba2YBr7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298418.
The Materials Project. Materials Data on Ba2YBr7 by Materials Project. United States. doi:https://doi.org/10.17188/1298418
The Materials Project. 2020. "Materials Data on Ba2YBr7 by Materials Project". United States. doi:https://doi.org/10.17188/1298418. https://www.osti.gov/servlets/purl/1298418. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1298418,
title = {Materials Data on Ba2YBr7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2YBr7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.32–3.63 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.23–3.58 Å. Y3+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Y–Br bond distances ranging from 2.75–2.83 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the second Br1- site, Br1- is bonded to four Ba2+ atoms to form a mixture of distorted edge and corner-sharing BrBa4 tetrahedra. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ba2+ and one Y3+ atom. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the seventh Br1- site, Br1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom.},
doi = {10.17188/1298418},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}