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Title: Materials Data on BaReH9 by Materials Project

Abstract

BaReH9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to sixteen H+0.56- atoms. There are a spread of Ba–H bond distances ranging from 2.67–3.14 Å. Re3+ is bonded in a 9-coordinate geometry to nine H+0.56- atoms. There are a spread of Re–H bond distances ranging from 1.67–1.71 Å. There are six inequivalent H+0.56- sites. In the first H+0.56- site, H+0.56- is bonded in a single-bond geometry to two equivalent Ba2+ and one Re3+ atom. In the second H+0.56- site, H+0.56- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Re3+ atom. In the third H+0.56- site, H+0.56- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Re3+ atom. In the fourth H+0.56- site, H+0.56- is bonded in a single-bond geometry to one Ba2+ and one Re3+ atom. In the fifth H+0.56- site, H+0.56- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Re3+ atom. In the sixth H+0.56- site, H+0.56- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Re3+ atom.

Publication Date:
Other Number(s):
mp-1191721
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; BaReH9; Ba-H-Re
OSTI Identifier:
1757814
DOI:
https://doi.org/10.17188/1757814

Citation Formats

The Materials Project. Materials Data on BaReH9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1757814.
The Materials Project. Materials Data on BaReH9 by Materials Project. United States. doi:https://doi.org/10.17188/1757814
The Materials Project. 2020. "Materials Data on BaReH9 by Materials Project". United States. doi:https://doi.org/10.17188/1757814. https://www.osti.gov/servlets/purl/1757814. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1757814,
title = {Materials Data on BaReH9 by Materials Project},
author = {The Materials Project},
abstractNote = {BaReH9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to sixteen H+0.56- atoms. There are a spread of Ba–H bond distances ranging from 2.67–3.14 Å. Re3+ is bonded in a 9-coordinate geometry to nine H+0.56- atoms. There are a spread of Re–H bond distances ranging from 1.67–1.71 Å. There are six inequivalent H+0.56- sites. In the first H+0.56- site, H+0.56- is bonded in a single-bond geometry to two equivalent Ba2+ and one Re3+ atom. In the second H+0.56- site, H+0.56- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Re3+ atom. In the third H+0.56- site, H+0.56- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Re3+ atom. In the fourth H+0.56- site, H+0.56- is bonded in a single-bond geometry to one Ba2+ and one Re3+ atom. In the fifth H+0.56- site, H+0.56- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Re3+ atom. In the sixth H+0.56- site, H+0.56- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Re3+ atom.},
doi = {10.17188/1757814},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}