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Title: Materials Data on MgNiH3 by Materials Project

Abstract

MgNiH3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg2+ is bonded to twelve equivalent H1- atoms to form MgH12 cuboctahedra that share corners with twelve equivalent MgH12 cuboctahedra, faces with six equivalent MgH12 cuboctahedra, and faces with eight equivalent NiH6 octahedra. All Mg–H bond lengths are 2.35 Å. Ni1+ is bonded to six equivalent H1- atoms to form NiH6 octahedra that share corners with six equivalent NiH6 octahedra and faces with eight equivalent MgH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–H bond lengths are 1.66 Å. H1- is bonded in a distorted linear geometry to four equivalent Mg2+ and two equivalent Ni1+ atoms.

Publication Date:
Other Number(s):
mp-1017629
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; MgNiH3; H-Mg-Ni
OSTI Identifier:
1349860
DOI:
https://doi.org/10.17188/1349860

Citation Formats

The Materials Project. Materials Data on MgNiH3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1349860.
The Materials Project. Materials Data on MgNiH3 by Materials Project. United States. doi:https://doi.org/10.17188/1349860
The Materials Project. 2020. "Materials Data on MgNiH3 by Materials Project". United States. doi:https://doi.org/10.17188/1349860. https://www.osti.gov/servlets/purl/1349860. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1349860,
title = {Materials Data on MgNiH3 by Materials Project},
author = {The Materials Project},
abstractNote = {MgNiH3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg2+ is bonded to twelve equivalent H1- atoms to form MgH12 cuboctahedra that share corners with twelve equivalent MgH12 cuboctahedra, faces with six equivalent MgH12 cuboctahedra, and faces with eight equivalent NiH6 octahedra. All Mg–H bond lengths are 2.35 Å. Ni1+ is bonded to six equivalent H1- atoms to form NiH6 octahedra that share corners with six equivalent NiH6 octahedra and faces with eight equivalent MgH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–H bond lengths are 1.66 Å. H1- is bonded in a distorted linear geometry to four equivalent Mg2+ and two equivalent Ni1+ atoms.},
doi = {10.17188/1349860},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}