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Title: Materials Data on YBr3O8 by Materials Project

Abstract

YO8Br3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one YO8Br3 sheet oriented in the (1, 0, 0) direction. Y is bonded in a distorted hexagonal bipyramidal geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.32–2.57 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Y and one O atom. The O–O bond length is 1.35 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Y and one Br atom. The O–Br bond length is 1.75 Å. In the third O site, O is bonded in a distorted L-shaped geometry to one Y and one O atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Y and one Br atom. The O–Br bond length is 1.73 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Y and one Br atom. The O–Br bond length is 1.72 Å. In the sixth O site, O is bonded in a distorted bent 120 degreesmore » geometry to one Y and one Br atom. The O–Br bond length is 1.72 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Y and one Br atom. The O–Br bond length is 1.76 Å. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Y and one Br atom. The O–Br bond length is 1.73 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a bent 120 degrees geometry to two O atoms. In the second Br site, Br is bonded in a water-like geometry to two O atoms. In the third Br site, Br is bonded in a water-like geometry to two O atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1178757
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; YBr3O8; Br-O-Y
OSTI Identifier:
1732341
DOI:
https://doi.org/10.17188/1732341

Citation Formats

The Materials Project. Materials Data on YBr3O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1732341.
The Materials Project. Materials Data on YBr3O8 by Materials Project. United States. doi:https://doi.org/10.17188/1732341
The Materials Project. 2020. "Materials Data on YBr3O8 by Materials Project". United States. doi:https://doi.org/10.17188/1732341. https://www.osti.gov/servlets/purl/1732341. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1732341,
title = {Materials Data on YBr3O8 by Materials Project},
author = {The Materials Project},
abstractNote = {YO8Br3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one YO8Br3 sheet oriented in the (1, 0, 0) direction. Y is bonded in a distorted hexagonal bipyramidal geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.32–2.57 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Y and one O atom. The O–O bond length is 1.35 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Y and one Br atom. The O–Br bond length is 1.75 Å. In the third O site, O is bonded in a distorted L-shaped geometry to one Y and one O atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Y and one Br atom. The O–Br bond length is 1.73 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Y and one Br atom. The O–Br bond length is 1.72 Å. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Y and one Br atom. The O–Br bond length is 1.72 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Y and one Br atom. The O–Br bond length is 1.76 Å. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Y and one Br atom. The O–Br bond length is 1.73 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a bent 120 degrees geometry to two O atoms. In the second Br site, Br is bonded in a water-like geometry to two O atoms. In the third Br site, Br is bonded in a water-like geometry to two O atoms.},
doi = {10.17188/1732341},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}