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Title: Materials Data on CaNi3 by Materials Project

Abstract

CaNi3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Ca–Ni bond distances ranging from 2.87–3.05 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are six shorter (2.87 Å) and twelve longer (3.16 Å) Ca–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Ca and seven Ni atoms to form a mixture of edge, corner, and face-sharing NiCa5Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.41–2.50 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ca and six equivalent Ni atoms. In the third Ni site, Ni is bonded to six equivalent Ca and six equivalent Ni atoms to form NiCa6Ni6 cuboctahedra that share corners with twelve equivalent NiCa5Ni7 cuboctahedra, edges with six equivalent NiCa6Ni6 cuboctahedra, and faces with eighteen equivalent NiCa5Ni7 cuboctahedra.

Authors:
Publication Date:
Other Number(s):
mp-1102167
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; CaNi3; Ca-Ni
OSTI Identifier:
1652810
DOI:
https://doi.org/10.17188/1652810

Citation Formats

The Materials Project. Materials Data on CaNi3 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1652810.
The Materials Project. Materials Data on CaNi3 by Materials Project. United States. doi:https://doi.org/10.17188/1652810
The Materials Project. 2018. "Materials Data on CaNi3 by Materials Project". United States. doi:https://doi.org/10.17188/1652810. https://www.osti.gov/servlets/purl/1652810. Pub date:Wed Jul 18 00:00:00 EDT 2018
@article{osti_1652810,
title = {Materials Data on CaNi3 by Materials Project},
author = {The Materials Project},
abstractNote = {CaNi3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Ca–Ni bond distances ranging from 2.87–3.05 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are six shorter (2.87 Å) and twelve longer (3.16 Å) Ca–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Ca and seven Ni atoms to form a mixture of edge, corner, and face-sharing NiCa5Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.41–2.50 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ca and six equivalent Ni atoms. In the third Ni site, Ni is bonded to six equivalent Ca and six equivalent Ni atoms to form NiCa6Ni6 cuboctahedra that share corners with twelve equivalent NiCa5Ni7 cuboctahedra, edges with six equivalent NiCa6Ni6 cuboctahedra, and faces with eighteen equivalent NiCa5Ni7 cuboctahedra.},
doi = {10.17188/1652810},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}