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Title: Materials Data on La2MgNi9 by Materials Project

Abstract

La2MgNi9 is Frank-Kasper $$\mu$$ Phase-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to four La and twelve Ni atoms. There are three shorter (3.12 Å) and one longer (3.29 Å) Mg–La bond lengths. There are a spread of Mg–Ni bond distances ranging from 2.85–2.98 Å. There are two inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to one Mg and eighteen Ni atoms. There are a spread of La–Ni bond distances ranging from 2.88–3.27 Å. In the second La site, La is bonded in a 12-coordinate geometry to three equivalent Mg and twelve Ni atoms. There are six shorter (2.88 Å) and six longer (2.95 Å) La–Ni bond lengths. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La and six Ni atoms. There are three shorter (2.47 Å) and three longer (2.49 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La and six Ni atoms. There are three shorter (2.45 Å) and three longer (2.48 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to one Mg, four La, and seven Ni atoms to form a mixture of distorted face, edge, and corner-sharing NiLa4MgNi7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.48–2.51 Å. In the fourth Ni site, Ni is bonded to two equivalent Mg, three La, and seven Ni atoms to form a mixture of face, edge, and corner-sharing NiLa3Mg2Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.43–2.51 Å. In the fifth Ni site, Ni is bonded to three equivalent Mg, three equivalent La, and six Ni atoms to form NiLa3Mg3Ni6 cuboctahedra that share corners with twelve NiLa4MgNi7 cuboctahedra, edges with six equivalent NiLa3Mg3Ni6 cuboctahedra, and faces with eighteen NiLa4MgNi7 cuboctahedra.

Authors:
Publication Date:
Other Number(s):
mp-1223423
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; La2MgNi9; La-Mg-Ni
OSTI Identifier:
1684358
DOI:
https://doi.org/10.17188/1684358

Citation Formats

The Materials Project. Materials Data on La2MgNi9 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1684358.
The Materials Project. Materials Data on La2MgNi9 by Materials Project. United States. doi:https://doi.org/10.17188/1684358
The Materials Project. 2019. "Materials Data on La2MgNi9 by Materials Project". United States. doi:https://doi.org/10.17188/1684358. https://www.osti.gov/servlets/purl/1684358. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1684358,
title = {Materials Data on La2MgNi9 by Materials Project},
author = {The Materials Project},
abstractNote = {La2MgNi9 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to four La and twelve Ni atoms. There are three shorter (3.12 Å) and one longer (3.29 Å) Mg–La bond lengths. There are a spread of Mg–Ni bond distances ranging from 2.85–2.98 Å. There are two inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to one Mg and eighteen Ni atoms. There are a spread of La–Ni bond distances ranging from 2.88–3.27 Å. In the second La site, La is bonded in a 12-coordinate geometry to three equivalent Mg and twelve Ni atoms. There are six shorter (2.88 Å) and six longer (2.95 Å) La–Ni bond lengths. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La and six Ni atoms. There are three shorter (2.47 Å) and three longer (2.49 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La and six Ni atoms. There are three shorter (2.45 Å) and three longer (2.48 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to one Mg, four La, and seven Ni atoms to form a mixture of distorted face, edge, and corner-sharing NiLa4MgNi7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.48–2.51 Å. In the fourth Ni site, Ni is bonded to two equivalent Mg, three La, and seven Ni atoms to form a mixture of face, edge, and corner-sharing NiLa3Mg2Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.43–2.51 Å. In the fifth Ni site, Ni is bonded to three equivalent Mg, three equivalent La, and six Ni atoms to form NiLa3Mg3Ni6 cuboctahedra that share corners with twelve NiLa4MgNi7 cuboctahedra, edges with six equivalent NiLa3Mg3Ni6 cuboctahedra, and faces with eighteen NiLa4MgNi7 cuboctahedra.},
doi = {10.17188/1684358},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}