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Title: Materials Data on Mo3H by Materials Project

Abstract

Mo3H crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 4-coordinate geometry to eight Mo atoms. There are four shorter (2.51 Å) and four longer (2.82 Å) Mo–Mo bond lengths. In the second Mo site, Mo is bonded to eight equivalent Mo and four equivalent H atoms to form a mixture of distorted corner, edge, and face-sharing MoMo8H4 cuboctahedra. All Mo–H bond lengths are 2.51 Å. H is bonded in a square co-planar geometry to four equivalent Mo atoms.

Authors:
Publication Date:
Other Number(s):
mp-975912
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; Mo3H; H-Mo
OSTI Identifier:
1314916
DOI:
https://doi.org/10.17188/1314916

Citation Formats

The Materials Project. Materials Data on Mo3H by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1314916.
The Materials Project. Materials Data on Mo3H by Materials Project. United States. doi:https://doi.org/10.17188/1314916
The Materials Project. 2017. "Materials Data on Mo3H by Materials Project". United States. doi:https://doi.org/10.17188/1314916. https://www.osti.gov/servlets/purl/1314916. Pub date:Tue Jul 18 00:00:00 EDT 2017
@article{osti_1314916,
title = {Materials Data on Mo3H by Materials Project},
author = {The Materials Project},
abstractNote = {Mo3H crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 4-coordinate geometry to eight Mo atoms. There are four shorter (2.51 Å) and four longer (2.82 Å) Mo–Mo bond lengths. In the second Mo site, Mo is bonded to eight equivalent Mo and four equivalent H atoms to form a mixture of distorted corner, edge, and face-sharing MoMo8H4 cuboctahedra. All Mo–H bond lengths are 2.51 Å. H is bonded in a square co-planar geometry to four equivalent Mo atoms.},
doi = {10.17188/1314916},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}