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Title: Materials Data on CaMg6Ni by Materials Project

Abstract

CaMg6Ni crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca is bonded to ten Mg and two equivalent Ni atoms to form a mixture of corner and face-sharing CaMg10Ni2 cuboctahedra. There are a spread of Ca–Mg bond distances ranging from 3.17–3.34 Å. Both Ca–Ni bond lengths are 3.15 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Ca, four Mg, and one Ni atom. There are two shorter (3.09 Å) and two longer (3.34 Å) Mg–Mg bond lengths. The Mg–Ni bond length is 2.80 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ca, six Mg, and two equivalent Ni atoms. There are a spread of Mg–Mg bond distances ranging from 2.96–3.21 Å. Both Mg–Ni bond lengths are 3.00 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ca and four Mg atoms. Both Mg–Mg bond lengths are 3.12 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to eight Mg and two equivalent Ni atoms. Both Mg–Ni bond lengths are 3.29 Å. Ni ismore » bonded in a 10-coordinate geometry to two equivalent Ca and eight Mg atoms.« less

Publication Date:
Other Number(s):
mp-1099109
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; CaMg6Ni; Ca-Mg-Ni
OSTI Identifier:
1746936
DOI:
https://doi.org/10.17188/1746936

Citation Formats

The Materials Project. Materials Data on CaMg6Ni by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746936.
The Materials Project. Materials Data on CaMg6Ni by Materials Project. United States. doi:https://doi.org/10.17188/1746936
The Materials Project. 2020. "Materials Data on CaMg6Ni by Materials Project". United States. doi:https://doi.org/10.17188/1746936. https://www.osti.gov/servlets/purl/1746936. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1746936,
title = {Materials Data on CaMg6Ni by Materials Project},
author = {The Materials Project},
abstractNote = {CaMg6Ni crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca is bonded to ten Mg and two equivalent Ni atoms to form a mixture of corner and face-sharing CaMg10Ni2 cuboctahedra. There are a spread of Ca–Mg bond distances ranging from 3.17–3.34 Å. Both Ca–Ni bond lengths are 3.15 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Ca, four Mg, and one Ni atom. There are two shorter (3.09 Å) and two longer (3.34 Å) Mg–Mg bond lengths. The Mg–Ni bond length is 2.80 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ca, six Mg, and two equivalent Ni atoms. There are a spread of Mg–Mg bond distances ranging from 2.96–3.21 Å. Both Mg–Ni bond lengths are 3.00 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ca and four Mg atoms. Both Mg–Mg bond lengths are 3.12 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to eight Mg and two equivalent Ni atoms. Both Mg–Ni bond lengths are 3.29 Å. Ni is bonded in a 10-coordinate geometry to two equivalent Ca and eight Mg atoms.},
doi = {10.17188/1746936},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}