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Title: Materials Data on CeNi3 by Materials Project

Abstract

CeNi3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Ce–Ni bond distances ranging from 2.84–3.13 Å. In the second Ce site, Ce is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.85 Å) and twelve longer (3.20 Å) Ce–Ni bond lengths. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to five Ce and seven Ni atoms to form distorted NiCe5Ni7 cuboctahedra that share corners with seventeen NiCe6Ni6 cuboctahedra, edges with eight equivalent NiCe5Ni7 cuboctahedra, and faces with fourteen NiCe5Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.46–2.53 Å. In the second Ni site, Ni is bonded to six equivalent Ce and six equivalent Ni atoms to form NiCe6Ni6 cuboctahedra that share corners with twelve equivalent NiCe5Ni7 cuboctahedra, edges with six equivalent NiCe6Ni6 cuboctahedra, and faces with eighteen equivalent NiCe5Ni7 cuboctahedra. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ce and nine Ni atoms. All Ni–Ni bondmore » lengths are 2.85 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ce and nine Ni atoms.« less

Publication Date:
Other Number(s):
mp-580354
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; CeNi3; Ce-Ni
OSTI Identifier:
1276770
DOI:
https://doi.org/10.17188/1276770

Citation Formats

The Materials Project. Materials Data on CeNi3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276770.
The Materials Project. Materials Data on CeNi3 by Materials Project. United States. doi:https://doi.org/10.17188/1276770
The Materials Project. 2020. "Materials Data on CeNi3 by Materials Project". United States. doi:https://doi.org/10.17188/1276770. https://www.osti.gov/servlets/purl/1276770. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1276770,
title = {Materials Data on CeNi3 by Materials Project},
author = {The Materials Project},
abstractNote = {CeNi3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Ce–Ni bond distances ranging from 2.84–3.13 Å. In the second Ce site, Ce is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.85 Å) and twelve longer (3.20 Å) Ce–Ni bond lengths. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to five Ce and seven Ni atoms to form distorted NiCe5Ni7 cuboctahedra that share corners with seventeen NiCe6Ni6 cuboctahedra, edges with eight equivalent NiCe5Ni7 cuboctahedra, and faces with fourteen NiCe5Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.46–2.53 Å. In the second Ni site, Ni is bonded to six equivalent Ce and six equivalent Ni atoms to form NiCe6Ni6 cuboctahedra that share corners with twelve equivalent NiCe5Ni7 cuboctahedra, edges with six equivalent NiCe6Ni6 cuboctahedra, and faces with eighteen equivalent NiCe5Ni7 cuboctahedra. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ce and nine Ni atoms. All Ni–Ni bond lengths are 2.85 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ce and nine Ni atoms.},
doi = {10.17188/1276770},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}