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Title: Materials Data on Lu3Cu11Si4 by Materials Project

Abstract

Lu3Cu11Si4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded in a 11-coordinate geometry to ten Cu and five Si atoms. There are a spread of Lu–Cu bond distances ranging from 2.90–2.98 Å. There are one shorter (2.87 Å) and four longer (3.07 Å) Lu–Si bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to two equivalent Lu, eight Cu, and two equivalent Si atoms to form distorted CuLu2Cu8Si2 cuboctahedra that share corners with four equivalent CuLu2Cu8Si2 cuboctahedra, corners with four equivalent SiLu4Cu8 cuboctahedra, faces with two equivalent CuLu2Cu8Si2 cuboctahedra, and faces with six equivalent SiLu4Cu8 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.55–2.65 Å. Both Cu–Si bond lengths are 2.32 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Lu, six Cu, and three Si atoms. There are two shorter (2.67 Å) and two longer (2.72 Å) Cu–Cu bond lengths. There are one shorter (2.57 Å) and two longer (2.64 Å) Cu–Si bond lengths. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Lu, six Cu, and three equivalent Simore » atoms. All Cu–Si bond lengths are 2.40 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three equivalent Lu and six equivalent Cu atoms. In the second Si site, Si is bonded to four equivalent Lu and eight Cu atoms to form SiLu4Cu8 cuboctahedra that share corners with four equivalent CuLu2Cu8Si2 cuboctahedra, corners with four equivalent SiLu4Cu8 cuboctahedra, faces with six equivalent CuLu2Cu8Si2 cuboctahedra, and faces with six equivalent SiLu4Cu8 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1211151
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; Lu3Cu11Si4; Cu-Lu-Si
OSTI Identifier:
1686954
DOI:
https://doi.org/10.17188/1686954

Citation Formats

The Materials Project. Materials Data on Lu3Cu11Si4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1686954.
The Materials Project. Materials Data on Lu3Cu11Si4 by Materials Project. United States. doi:https://doi.org/10.17188/1686954
The Materials Project. 2019. "Materials Data on Lu3Cu11Si4 by Materials Project". United States. doi:https://doi.org/10.17188/1686954. https://www.osti.gov/servlets/purl/1686954. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1686954,
title = {Materials Data on Lu3Cu11Si4 by Materials Project},
author = {The Materials Project},
abstractNote = {Lu3Cu11Si4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded in a 11-coordinate geometry to ten Cu and five Si atoms. There are a spread of Lu–Cu bond distances ranging from 2.90–2.98 Å. There are one shorter (2.87 Å) and four longer (3.07 Å) Lu–Si bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to two equivalent Lu, eight Cu, and two equivalent Si atoms to form distorted CuLu2Cu8Si2 cuboctahedra that share corners with four equivalent CuLu2Cu8Si2 cuboctahedra, corners with four equivalent SiLu4Cu8 cuboctahedra, faces with two equivalent CuLu2Cu8Si2 cuboctahedra, and faces with six equivalent SiLu4Cu8 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.55–2.65 Å. Both Cu–Si bond lengths are 2.32 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Lu, six Cu, and three Si atoms. There are two shorter (2.67 Å) and two longer (2.72 Å) Cu–Cu bond lengths. There are one shorter (2.57 Å) and two longer (2.64 Å) Cu–Si bond lengths. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Lu, six Cu, and three equivalent Si atoms. All Cu–Si bond lengths are 2.40 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three equivalent Lu and six equivalent Cu atoms. In the second Si site, Si is bonded to four equivalent Lu and eight Cu atoms to form SiLu4Cu8 cuboctahedra that share corners with four equivalent CuLu2Cu8Si2 cuboctahedra, corners with four equivalent SiLu4Cu8 cuboctahedra, faces with six equivalent CuLu2Cu8Si2 cuboctahedra, and faces with six equivalent SiLu4Cu8 cuboctahedra.},
doi = {10.17188/1686954},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}