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Title: Materials Data on BaYBr5 by Materials Project

Abstract

BaYBr5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven Br1- atoms to form distorted BaBr7 hexagonal pyramids that share corners with five YBr6 octahedra and edges with two equivalent YBr6 octahedra. The corner-sharing octahedra tilt angles range from 30–57°. There are a spread of Ba–Br bond distances ranging from 3.09–3.61 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 3.18–3.77 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Br1- atoms to form distorted YBr6 octahedra that share a cornercorner with one BaBr7 hexagonal pyramid, edges with two equivalent BaBr7 hexagonal pyramids, and a faceface with one YBr6 octahedra. There are a spread of Y–Br bond distances ranging from 2.72–2.97 Å. In the second Y3+ site, Y3+ is bonded to six Br1- atoms to form YBr6 octahedra that share corners with four equivalent BaBr7 hexagonal pyramids and a faceface with one YBr6 octahedra. There are a spread of Y–Br bond distances ranging from 2.69–2.96 Å.more » There are ten inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a linear geometry to two Ba2+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ba2+ and two Y3+ atoms. In the third Br1- site, Br1- is bonded in a water-like geometry to one Ba2+ and one Y3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted water-like geometry to one Ba2+ and one Y3+ atom. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Ba2+ and two Y3+ atoms. In the sixth Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+ and two Y3+ atoms. In the seventh Br1- site, Br1- is bonded in a distorted water-like geometry to one Ba2+ and one Y3+ atom. In the eighth Br1- site, Br1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the ninth Br1- site, Br1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the tenth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-768416
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; BaYBr5; Ba-Br-Y
OSTI Identifier:
1298412
DOI:
10.17188/1298412

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BaYBr5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298412.
Persson, Kristin, & Project, Materials. Materials Data on BaYBr5 by Materials Project. United States. doi:10.17188/1298412.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BaYBr5 by Materials Project". United States. doi:10.17188/1298412. https://www.osti.gov/servlets/purl/1298412. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1298412,
title = {Materials Data on BaYBr5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BaYBr5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven Br1- atoms to form distorted BaBr7 hexagonal pyramids that share corners with five YBr6 octahedra and edges with two equivalent YBr6 octahedra. The corner-sharing octahedra tilt angles range from 30–57°. There are a spread of Ba–Br bond distances ranging from 3.09–3.61 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 3.18–3.77 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Br1- atoms to form distorted YBr6 octahedra that share a cornercorner with one BaBr7 hexagonal pyramid, edges with two equivalent BaBr7 hexagonal pyramids, and a faceface with one YBr6 octahedra. There are a spread of Y–Br bond distances ranging from 2.72–2.97 Å. In the second Y3+ site, Y3+ is bonded to six Br1- atoms to form YBr6 octahedra that share corners with four equivalent BaBr7 hexagonal pyramids and a faceface with one YBr6 octahedra. There are a spread of Y–Br bond distances ranging from 2.69–2.96 Å. There are ten inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a linear geometry to two Ba2+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ba2+ and two Y3+ atoms. In the third Br1- site, Br1- is bonded in a water-like geometry to one Ba2+ and one Y3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted water-like geometry to one Ba2+ and one Y3+ atom. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Ba2+ and two Y3+ atoms. In the sixth Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+ and two Y3+ atoms. In the seventh Br1- site, Br1- is bonded in a distorted water-like geometry to one Ba2+ and one Y3+ atom. In the eighth Br1- site, Br1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the ninth Br1- site, Br1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the tenth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom.},
doi = {10.17188/1298412},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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