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Title: Materials Data on Ba5Re3BrO15 by Materials Project

Abstract

Ba5Re3O15Br crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to nine O2- and two equivalent Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.33 Å. There are one shorter (3.50 Å) and one longer (3.70 Å) Ba–Br bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.84 Å. Re7+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Re–O bond distances ranging from 1.76–1.87 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ba2+ and one Re7+ atom to form a mixture of distorted edge and corner-sharing OBa3Re tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Re7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Ba2+, one Re7+, and one Br1- atom. The O–Br bond length is 3.55 Å. Br1- ismore » bonded in a 9-coordinate geometry to six equivalent Ba2+ and three equivalent O2- atoms.« less

Publication Date:
Other Number(s):
mp-556721
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; Ba5Re3BrO15; Ba-Br-O-Re
OSTI Identifier:
1269499
DOI:
https://doi.org/10.17188/1269499

Citation Formats

The Materials Project. Materials Data on Ba5Re3BrO15 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269499.
The Materials Project. Materials Data on Ba5Re3BrO15 by Materials Project. United States. doi:https://doi.org/10.17188/1269499
The Materials Project. 2020. "Materials Data on Ba5Re3BrO15 by Materials Project". United States. doi:https://doi.org/10.17188/1269499. https://www.osti.gov/servlets/purl/1269499. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1269499,
title = {Materials Data on Ba5Re3BrO15 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba5Re3O15Br crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to nine O2- and two equivalent Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.33 Å. There are one shorter (3.50 Å) and one longer (3.70 Å) Ba–Br bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.84 Å. Re7+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Re–O bond distances ranging from 1.76–1.87 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ba2+ and one Re7+ atom to form a mixture of distorted edge and corner-sharing OBa3Re tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Re7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Ba2+, one Re7+, and one Br1- atom. The O–Br bond length is 3.55 Å. Br1- is bonded in a 9-coordinate geometry to six equivalent Ba2+ and three equivalent O2- atoms.},
doi = {10.17188/1269499},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}