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Title: Materials Data on YbMoBrO4 by Materials Project

Abstract

Yb2Mo2O8BrBr crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one bromine molecule and one Yb2Mo2O8Br framework. In the Yb2Mo2O8Br framework, there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 5-coordinate geometry to five O2- and one Br1- atom. There are a spread of Yb–O bond distances ranging from 2.26–2.53 Å. The Yb–Br bond length is 2.96 Å. In the second Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.28–2.74 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+, one Mo6+, and one Br1- atom. The O–Br bond length is 2.61 Å. In the second O2- site, O2-more » is bonded in a linear geometry to one Yb3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Yb3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Yb3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Yb3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Yb3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Yb3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Yb3+ and one Mo6+ atom. Br1- is bonded in a 2-coordinate geometry to one Yb3+ and one O2- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1194124
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; YbMoBrO4; Br-Mo-O-Yb
OSTI Identifier:
1685139
DOI:
https://doi.org/10.17188/1685139

Citation Formats

The Materials Project. Materials Data on YbMoBrO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685139.
The Materials Project. Materials Data on YbMoBrO4 by Materials Project. United States. doi:https://doi.org/10.17188/1685139
The Materials Project. 2020. "Materials Data on YbMoBrO4 by Materials Project". United States. doi:https://doi.org/10.17188/1685139. https://www.osti.gov/servlets/purl/1685139. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1685139,
title = {Materials Data on YbMoBrO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Yb2Mo2O8BrBr crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one bromine molecule and one Yb2Mo2O8Br framework. In the Yb2Mo2O8Br framework, there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 5-coordinate geometry to five O2- and one Br1- atom. There are a spread of Yb–O bond distances ranging from 2.26–2.53 Å. The Yb–Br bond length is 2.96 Å. In the second Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.28–2.74 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+, one Mo6+, and one Br1- atom. The O–Br bond length is 2.61 Å. In the second O2- site, O2- is bonded in a linear geometry to one Yb3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Yb3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Yb3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Yb3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Yb3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Yb3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Yb3+ and one Mo6+ atom. Br1- is bonded in a 2-coordinate geometry to one Yb3+ and one O2- atom.},
doi = {10.17188/1685139},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}