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Title: Materials Data on Mg7NbH16 by Materials Project

Abstract

Mg7NbH16 is Fluorite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight H1- atoms. There are four shorter (2.02 Å) and four longer (2.06 Å) Mg–H bond lengths. In the second Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All Mg–H bond lengths are 2.07 Å. Nb2+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All Nb–H bond lengths are 1.95 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to three equivalent Mg2+ and one Nb2+ atom to form a mixture of edge and corner-sharing HMg3Nb tetrahedra. In the second H1- site, H1- is bonded to four Mg2+ atoms to form a mixture of edge and corner-sharing HMg4 tetrahedra.

Publication Date:
Other Number(s):
mp-1191131
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; Mg7NbH16; H-Mg-Nb
OSTI Identifier:
1744622
DOI:
https://doi.org/10.17188/1744622

Citation Formats

The Materials Project. Materials Data on Mg7NbH16 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744622.
The Materials Project. Materials Data on Mg7NbH16 by Materials Project. United States. doi:https://doi.org/10.17188/1744622
The Materials Project. 2020. "Materials Data on Mg7NbH16 by Materials Project". United States. doi:https://doi.org/10.17188/1744622. https://www.osti.gov/servlets/purl/1744622. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1744622,
title = {Materials Data on Mg7NbH16 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg7NbH16 is Fluorite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight H1- atoms. There are four shorter (2.02 Å) and four longer (2.06 Å) Mg–H bond lengths. In the second Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All Mg–H bond lengths are 2.07 Å. Nb2+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All Nb–H bond lengths are 1.95 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to three equivalent Mg2+ and one Nb2+ atom to form a mixture of edge and corner-sharing HMg3Nb tetrahedra. In the second H1- site, H1- is bonded to four Mg2+ atoms to form a mixture of edge and corner-sharing HMg4 tetrahedra.},
doi = {10.17188/1744622},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}