skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on BaMg2H8Ru by Materials Project

Abstract

BaMg2RuH8 crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Ba2+ is bonded to eight H1- atoms to form BaH8 hexagonal bipyramids that share corners with four equivalent RuH6 octahedra and edges with four equivalent BaH8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 68°. There are four shorter (2.68 Å) and four longer (2.77 Å) Ba–H bond lengths. Mg2+ is bonded in a 6-coordinate geometry to six H1- atoms. There are two shorter (1.97 Å) and four longer (2.12 Å) Mg–H bond lengths. Ru2+ is bonded to six H1- atoms to form RuH6 octahedra that share corners with four equivalent BaH8 hexagonal bipyramids. There is two shorter (1.69 Å) and four longer (1.71 Å) Ru–H bond length. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a T-shaped geometry to two equivalent Mg2+ and one Ru2+ atom. In the second H1- site, H1- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two equivalent Mg2+ atoms. In the third H1- site, H1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Ru2+ atom.

Publication Date:
Other Number(s):
mp-643451
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; BaMg2H8Ru; Ba-H-Mg-Ru
OSTI Identifier:
1280317
DOI:
10.17188/1280317

Citation Formats

The Materials Project. Materials Data on BaMg2H8Ru by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280317.
The Materials Project. Materials Data on BaMg2H8Ru by Materials Project. United States. doi:10.17188/1280317.
The Materials Project. 2020. "Materials Data on BaMg2H8Ru by Materials Project". United States. doi:10.17188/1280317. https://www.osti.gov/servlets/purl/1280317. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1280317,
title = {Materials Data on BaMg2H8Ru by Materials Project},
author = {The Materials Project},
abstractNote = {BaMg2RuH8 crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Ba2+ is bonded to eight H1- atoms to form BaH8 hexagonal bipyramids that share corners with four equivalent RuH6 octahedra and edges with four equivalent BaH8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 68°. There are four shorter (2.68 Å) and four longer (2.77 Å) Ba–H bond lengths. Mg2+ is bonded in a 6-coordinate geometry to six H1- atoms. There are two shorter (1.97 Å) and four longer (2.12 Å) Mg–H bond lengths. Ru2+ is bonded to six H1- atoms to form RuH6 octahedra that share corners with four equivalent BaH8 hexagonal bipyramids. There is two shorter (1.69 Å) and four longer (1.71 Å) Ru–H bond length. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a T-shaped geometry to two equivalent Mg2+ and one Ru2+ atom. In the second H1- site, H1- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two equivalent Mg2+ atoms. In the third H1- site, H1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Ru2+ atom.},
doi = {10.17188/1280317},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: