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Title: Materials Data on BaReH7 by Materials Project

Abstract

BaReH7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight H+0.71- atoms. There are a spread of Ba–H bond distances ranging from 2.61–2.75 Å. Re3+ is bonded in a 7-coordinate geometry to seven H+0.71- atoms. There are a spread of Re–H bond distances ranging from 1.70–1.73 Å. There are four inequivalent H+0.71- sites. In the first H+0.71- site, H+0.71- is bonded in a single-bond geometry to one Re3+ atom. In the second H+0.71- site, H+0.71- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Re3+ atom. In the third H+0.71- site, H+0.71- is bonded in a distorted single-bond geometry to one Re3+ atom. In the fourth H+0.71- site, H+0.71- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Re3+ atom.

Publication Date:
Other Number(s):
mp-1188671
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; BaReH7; Ba-H-Re
OSTI Identifier:
1678646
DOI:
https://doi.org/10.17188/1678646

Citation Formats

The Materials Project. Materials Data on BaReH7 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1678646.
The Materials Project. Materials Data on BaReH7 by Materials Project. United States. doi:https://doi.org/10.17188/1678646
The Materials Project. 2019. "Materials Data on BaReH7 by Materials Project". United States. doi:https://doi.org/10.17188/1678646. https://www.osti.gov/servlets/purl/1678646. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1678646,
title = {Materials Data on BaReH7 by Materials Project},
author = {The Materials Project},
abstractNote = {BaReH7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight H+0.71- atoms. There are a spread of Ba–H bond distances ranging from 2.61–2.75 Å. Re3+ is bonded in a 7-coordinate geometry to seven H+0.71- atoms. There are a spread of Re–H bond distances ranging from 1.70–1.73 Å. There are four inequivalent H+0.71- sites. In the first H+0.71- site, H+0.71- is bonded in a single-bond geometry to one Re3+ atom. In the second H+0.71- site, H+0.71- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Re3+ atom. In the third H+0.71- site, H+0.71- is bonded in a distorted single-bond geometry to one Re3+ atom. In the fourth H+0.71- site, H+0.71- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Re3+ atom.},
doi = {10.17188/1678646},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}