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Title: Materials Data on CaMgNiH4 by Materials Project

Abstract

CaMgNiH4 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ca is bonded in a hexagonal planar geometry to six H atoms. There are three shorter (2.45 Å) and three longer (2.52 Å) Ca–H bond lengths. Mg is bonded in a 6-coordinate geometry to six equivalent H atoms. There are three shorter (2.10 Å) and three longer (2.15 Å) Mg–H bond lengths. Ni is bonded in a tetrahedral geometry to four H atoms. All Ni–H bond lengths are 1.59 Å. There are two inequivalent H sites. In the first H site, H is bonded in a distorted rectangular see-saw-like geometry to one Ca, two equivalent Mg, and one Ni atom. In the second H site, H is bonded to three equivalent Ca and one Ni atom to form corner-sharing HCa3Ni trigonal pyramids.

Publication Date:
Other Number(s):
mp-24052
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; CaMgNiH4; Ca-H-Mg-Ni
OSTI Identifier:
1199883
DOI:
https://doi.org/10.17188/1199883

Citation Formats

The Materials Project. Materials Data on CaMgNiH4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199883.
The Materials Project. Materials Data on CaMgNiH4 by Materials Project. United States. doi:https://doi.org/10.17188/1199883
The Materials Project. 2020. "Materials Data on CaMgNiH4 by Materials Project". United States. doi:https://doi.org/10.17188/1199883. https://www.osti.gov/servlets/purl/1199883. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1199883,
title = {Materials Data on CaMgNiH4 by Materials Project},
author = {The Materials Project},
abstractNote = {CaMgNiH4 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ca is bonded in a hexagonal planar geometry to six H atoms. There are three shorter (2.45 Å) and three longer (2.52 Å) Ca–H bond lengths. Mg is bonded in a 6-coordinate geometry to six equivalent H atoms. There are three shorter (2.10 Å) and three longer (2.15 Å) Mg–H bond lengths. Ni is bonded in a tetrahedral geometry to four H atoms. All Ni–H bond lengths are 1.59 Å. There are two inequivalent H sites. In the first H site, H is bonded in a distorted rectangular see-saw-like geometry to one Ca, two equivalent Mg, and one Ni atom. In the second H site, H is bonded to three equivalent Ca and one Ni atom to form corner-sharing HCa3Ni trigonal pyramids.},
doi = {10.17188/1199883},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}