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Title: Materials Data on La2(CoNi)5 by Materials Project

Abstract

La2(CoNi)5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to six Co and twelve Ni atoms. There are four shorter (2.88 Å) and two longer (2.89 Å) La–Co bond lengths. All La–Ni bond lengths are 3.19 Å. In the second La site, La is bonded in a 6-coordinate geometry to ten Co and eight equivalent Ni atoms. There are a spread of La–Co bond distances ranging from 2.87–3.19 Å. All La–Ni bond lengths are 3.19 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three La, two equivalent Co, and four equivalent Ni atoms. Both Co–Co bond lengths are 2.45 Å. All Co–Ni bond lengths are 2.46 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three La and six Ni atoms. All Co–Ni bond lengths are 2.46 Å. In the third Co site, Co is bonded to four equivalent La, four equivalent Co, and four equivalent Ni atoms to form CoLa4Co4Ni4 cuboctahedra that share corners with four equivalent CoLa4Co4Ni4 cuboctahedra, corners withmore » twelve NiLa4Co5Ni3 cuboctahedra, edges with two equivalent CoLa4Co4Ni4 cuboctahedra, edges with eight equivalent NiLa4Co5Ni3 cuboctahedra, faces with two equivalent CoLa4Co4Ni4 cuboctahedra, and faces with eight equivalent NiLa4Co5Ni3 cuboctahedra. All Co–Ni bond lengths are 2.49 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent La, four equivalent Co, and four equivalent Ni atoms to form NiLa4Co4Ni4 cuboctahedra that share corners with four equivalent CoLa4Co4Ni4 cuboctahedra, corners with twelve NiLa4Co5Ni3 cuboctahedra, edges with ten NiLa4Co5Ni3 cuboctahedra, and faces with ten NiLa4Co4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.49 Å. In the second Ni site, Ni is bonded to four La, five Co, and three Ni atoms to form NiLa4Co5Ni3 cuboctahedra that share corners with two equivalent CoLa4Co4Ni4 cuboctahedra, corners with fourteen NiLa4Co4Ni4 cuboctahedra, edges with two equivalent CoLa4Co4Ni4 cuboctahedra, edges with eight NiLa4Co4Ni4 cuboctahedra, faces with two equivalent CoLa4Co4Ni4 cuboctahedra, and faces with eight NiLa4Co4Ni4 cuboctahedra. Both Ni–Ni bond lengths are 2.50 Å.« less

Publication Date:
Other Number(s):
mp-1223263
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; La2(CoNi)5; Co-La-Ni
OSTI Identifier:
1726912
DOI:
https://doi.org/10.17188/1726912

Citation Formats

The Materials Project. Materials Data on La2(CoNi)5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1726912.
The Materials Project. Materials Data on La2(CoNi)5 by Materials Project. United States. doi:https://doi.org/10.17188/1726912
The Materials Project. 2019. "Materials Data on La2(CoNi)5 by Materials Project". United States. doi:https://doi.org/10.17188/1726912. https://www.osti.gov/servlets/purl/1726912. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1726912,
title = {Materials Data on La2(CoNi)5 by Materials Project},
author = {The Materials Project},
abstractNote = {La2(CoNi)5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to six Co and twelve Ni atoms. There are four shorter (2.88 Å) and two longer (2.89 Å) La–Co bond lengths. All La–Ni bond lengths are 3.19 Å. In the second La site, La is bonded in a 6-coordinate geometry to ten Co and eight equivalent Ni atoms. There are a spread of La–Co bond distances ranging from 2.87–3.19 Å. All La–Ni bond lengths are 3.19 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three La, two equivalent Co, and four equivalent Ni atoms. Both Co–Co bond lengths are 2.45 Å. All Co–Ni bond lengths are 2.46 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three La and six Ni atoms. All Co–Ni bond lengths are 2.46 Å. In the third Co site, Co is bonded to four equivalent La, four equivalent Co, and four equivalent Ni atoms to form CoLa4Co4Ni4 cuboctahedra that share corners with four equivalent CoLa4Co4Ni4 cuboctahedra, corners with twelve NiLa4Co5Ni3 cuboctahedra, edges with two equivalent CoLa4Co4Ni4 cuboctahedra, edges with eight equivalent NiLa4Co5Ni3 cuboctahedra, faces with two equivalent CoLa4Co4Ni4 cuboctahedra, and faces with eight equivalent NiLa4Co5Ni3 cuboctahedra. All Co–Ni bond lengths are 2.49 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent La, four equivalent Co, and four equivalent Ni atoms to form NiLa4Co4Ni4 cuboctahedra that share corners with four equivalent CoLa4Co4Ni4 cuboctahedra, corners with twelve NiLa4Co5Ni3 cuboctahedra, edges with ten NiLa4Co5Ni3 cuboctahedra, and faces with ten NiLa4Co4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.49 Å. In the second Ni site, Ni is bonded to four La, five Co, and three Ni atoms to form NiLa4Co5Ni3 cuboctahedra that share corners with two equivalent CoLa4Co4Ni4 cuboctahedra, corners with fourteen NiLa4Co4Ni4 cuboctahedra, edges with two equivalent CoLa4Co4Ni4 cuboctahedra, edges with eight NiLa4Co4Ni4 cuboctahedra, faces with two equivalent CoLa4Co4Ni4 cuboctahedra, and faces with eight NiLa4Co4Ni4 cuboctahedra. Both Ni–Ni bond lengths are 2.50 Å.},
doi = {10.17188/1726912},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}