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Title: Materials Data on Na3H7Ru by Materials Project

Abstract

Na3RuH7 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight H+0.71- atoms. There are a spread of Na–H bond distances ranging from 2.34–2.69 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight H+0.71- atoms. There are a spread of Na–H bond distances ranging from 2.21–2.65 Å. Ru2+ is bonded in a pentagonal bipyramidal geometry to seven H+0.71- atoms. There are a spread of Ru–H bond distances ranging from 1.64–1.73 Å. There are four inequivalent H+0.71- sites. In the first H+0.71- site, H+0.71- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Ru2+ atom. In the second H+0.71- site, H+0.71- is bonded to four Na1+ and one Ru2+ atom to form distorted HNa4Ru square pyramids that share corners with five equivalent HNa3Ru tetrahedra, edges with three equivalent HNa4Ru square pyramids, an edgeedge with one HNa3Ru tetrahedra, a faceface with one HNa4Ru square pyramid, and a faceface with one HNa3Ru tetrahedra. In the third H+0.71- site, H+0.71- is bonded to three Na1+ and one Ru2+ atom to form distorted HNa3Ru tetrahedramore » that share corners with five equivalent HNa4Ru square pyramids, a cornercorner with one HNa3Ru tetrahedra, an edgeedge with one HNa4Ru square pyramid, a faceface with one HNa4Ru square pyramid, and a faceface with one HNa3Ru tetrahedra. In the fourth H+0.71- site, H+0.71- is bonded in a 5-coordinate geometry to four Na1+ and one Ru2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-698032
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; Na3H7Ru; H-Na-Ru
OSTI Identifier:
1285277
DOI:
https://doi.org/10.17188/1285277

Citation Formats

The Materials Project. Materials Data on Na3H7Ru by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285277.
The Materials Project. Materials Data on Na3H7Ru by Materials Project. United States. doi:https://doi.org/10.17188/1285277
The Materials Project. 2020. "Materials Data on Na3H7Ru by Materials Project". United States. doi:https://doi.org/10.17188/1285277. https://www.osti.gov/servlets/purl/1285277. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1285277,
title = {Materials Data on Na3H7Ru by Materials Project},
author = {The Materials Project},
abstractNote = {Na3RuH7 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight H+0.71- atoms. There are a spread of Na–H bond distances ranging from 2.34–2.69 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight H+0.71- atoms. There are a spread of Na–H bond distances ranging from 2.21–2.65 Å. Ru2+ is bonded in a pentagonal bipyramidal geometry to seven H+0.71- atoms. There are a spread of Ru–H bond distances ranging from 1.64–1.73 Å. There are four inequivalent H+0.71- sites. In the first H+0.71- site, H+0.71- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Ru2+ atom. In the second H+0.71- site, H+0.71- is bonded to four Na1+ and one Ru2+ atom to form distorted HNa4Ru square pyramids that share corners with five equivalent HNa3Ru tetrahedra, edges with three equivalent HNa4Ru square pyramids, an edgeedge with one HNa3Ru tetrahedra, a faceface with one HNa4Ru square pyramid, and a faceface with one HNa3Ru tetrahedra. In the third H+0.71- site, H+0.71- is bonded to three Na1+ and one Ru2+ atom to form distorted HNa3Ru tetrahedra that share corners with five equivalent HNa4Ru square pyramids, a cornercorner with one HNa3Ru tetrahedra, an edgeedge with one HNa4Ru square pyramid, a faceface with one HNa4Ru square pyramid, and a faceface with one HNa3Ru tetrahedra. In the fourth H+0.71- site, H+0.71- is bonded in a 5-coordinate geometry to four Na1+ and one Ru2+ atom.},
doi = {10.17188/1285277},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}