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Title: Materials Data on LaSiNi4 by Materials Project

Abstract

LaNi4Si is Frank-Kasper $$\mu$$ Phase-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to fourteen Ni and four equivalent Si atoms. There are a spread of La–Ni bond distances ranging from 2.86–3.16 Å. All La–Si bond lengths are 3.29 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La, five Ni, and two equivalent Si atoms. There are four shorter (2.50 Å) and one longer (2.61 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.37 Å. In the second Ni site, Ni is bonded to four equivalent La, six Ni, and two equivalent Si atoms to form NiLa4Si2Ni6 cuboctahedra that share corners with four equivalent SiLa4Ni8 cuboctahedra, corners with twelve equivalent NiLa4Si2Ni6 cuboctahedra, edges with four equivalent SiLa4Ni8 cuboctahedra, edges with six equivalent NiLa4Si2Ni6 cuboctahedra, faces with four equivalent SiLa4Ni8 cuboctahedra, and faces with six equivalent NiLa4Si2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.62 Å. Both Ni–Si bond lengths are 2.46 Å. Si is bonded to four equivalent La and eight Ni atoms to form distorted SiLa4Ni8 cuboctahedra that share corners with eight equivalent NiLa4Si2Ni6 cuboctahedra, corners with eight equivalent SiLa4Ni8 cuboctahedra, edges with two equivalent SiLa4Ni8 cuboctahedra, edges with eight equivalent NiLa4Si2Ni6 cuboctahedra, faces with two equivalent SiLa4Ni8 cuboctahedra, and faces with eight equivalent NiLa4Si2Ni6 cuboctahedra.

Authors:
Publication Date:
Other Number(s):
mp-1071627
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; LaSiNi4; La-Ni-Si
OSTI Identifier:
1748751
DOI:
https://doi.org/10.17188/1748751

Citation Formats

The Materials Project. Materials Data on LaSiNi4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1748751.
The Materials Project. Materials Data on LaSiNi4 by Materials Project. United States. doi:https://doi.org/10.17188/1748751
The Materials Project. 2020. "Materials Data on LaSiNi4 by Materials Project". United States. doi:https://doi.org/10.17188/1748751. https://www.osti.gov/servlets/purl/1748751. Pub date:Sun Apr 26 00:00:00 EDT 2020
@article{osti_1748751,
title = {Materials Data on LaSiNi4 by Materials Project},
author = {The Materials Project},
abstractNote = {LaNi4Si is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to fourteen Ni and four equivalent Si atoms. There are a spread of La–Ni bond distances ranging from 2.86–3.16 Å. All La–Si bond lengths are 3.29 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La, five Ni, and two equivalent Si atoms. There are four shorter (2.50 Å) and one longer (2.61 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.37 Å. In the second Ni site, Ni is bonded to four equivalent La, six Ni, and two equivalent Si atoms to form NiLa4Si2Ni6 cuboctahedra that share corners with four equivalent SiLa4Ni8 cuboctahedra, corners with twelve equivalent NiLa4Si2Ni6 cuboctahedra, edges with four equivalent SiLa4Ni8 cuboctahedra, edges with six equivalent NiLa4Si2Ni6 cuboctahedra, faces with four equivalent SiLa4Ni8 cuboctahedra, and faces with six equivalent NiLa4Si2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.62 Å. Both Ni–Si bond lengths are 2.46 Å. Si is bonded to four equivalent La and eight Ni atoms to form distorted SiLa4Ni8 cuboctahedra that share corners with eight equivalent NiLa4Si2Ni6 cuboctahedra, corners with eight equivalent SiLa4Ni8 cuboctahedra, edges with two equivalent SiLa4Ni8 cuboctahedra, edges with eight equivalent NiLa4Si2Ni6 cuboctahedra, faces with two equivalent SiLa4Ni8 cuboctahedra, and faces with eight equivalent NiLa4Si2Ni6 cuboctahedra.},
doi = {10.17188/1748751},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}