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Title: Materials Data on Er3Cu11Si4 by Materials Project

Abstract

Er3Cu11Si4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to ten Cu and five Si atoms. There are a spread of Er–Cu bond distances ranging from 2.93–2.99 Å. There are one shorter (2.88 Å) and four longer (3.10 Å) Er–Si bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Er, six Cu, and three Si atoms. There are a spread of Cu–Cu bond distances ranging from 2.66–2.76 Å. There are one shorter (2.62 Å) and two longer (2.64 Å) Cu–Si bond lengths. In the second Cu site, Cu is bonded to two equivalent Er, eight Cu, and two equivalent Si atoms to form distorted CuEr2Cu8Si2 cuboctahedra that share corners with four equivalent CuEr2Cu8Si2 cuboctahedra, corners with four equivalent SiEr4Cu8 cuboctahedra, faces with two equivalent CuEr2Cu8Si2 cuboctahedra, and faces with six equivalent SiEr4Cu8 cuboctahedra. There are two shorter (2.56 Å) and two longer (2.58 Å) Cu–Cu bond lengths. Both Cu–Si bond lengths are 2.35 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Er, six Cu, and three equivalent Simore » atoms. All Cu–Si bond lengths are 2.43 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent Cu atoms. In the second Si site, Si is bonded to four equivalent Er and eight Cu atoms to form SiEr4Cu8 cuboctahedra that share corners with four equivalent CuEr2Cu8Si2 cuboctahedra, corners with four equivalent SiEr4Cu8 cuboctahedra, faces with six equivalent CuEr2Cu8Si2 cuboctahedra, and faces with six equivalent SiEr4Cu8 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-1212927
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; Er3Cu11Si4; Cu-Er-Si
OSTI Identifier:
1680285
DOI:
https://doi.org/10.17188/1680285

Citation Formats

The Materials Project. Materials Data on Er3Cu11Si4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1680285.
The Materials Project. Materials Data on Er3Cu11Si4 by Materials Project. United States. doi:https://doi.org/10.17188/1680285
The Materials Project. 2019. "Materials Data on Er3Cu11Si4 by Materials Project". United States. doi:https://doi.org/10.17188/1680285. https://www.osti.gov/servlets/purl/1680285. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1680285,
title = {Materials Data on Er3Cu11Si4 by Materials Project},
author = {The Materials Project},
abstractNote = {Er3Cu11Si4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to ten Cu and five Si atoms. There are a spread of Er–Cu bond distances ranging from 2.93–2.99 Å. There are one shorter (2.88 Å) and four longer (3.10 Å) Er–Si bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Er, six Cu, and three Si atoms. There are a spread of Cu–Cu bond distances ranging from 2.66–2.76 Å. There are one shorter (2.62 Å) and two longer (2.64 Å) Cu–Si bond lengths. In the second Cu site, Cu is bonded to two equivalent Er, eight Cu, and two equivalent Si atoms to form distorted CuEr2Cu8Si2 cuboctahedra that share corners with four equivalent CuEr2Cu8Si2 cuboctahedra, corners with four equivalent SiEr4Cu8 cuboctahedra, faces with two equivalent CuEr2Cu8Si2 cuboctahedra, and faces with six equivalent SiEr4Cu8 cuboctahedra. There are two shorter (2.56 Å) and two longer (2.58 Å) Cu–Cu bond lengths. Both Cu–Si bond lengths are 2.35 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Er, six Cu, and three equivalent Si atoms. All Cu–Si bond lengths are 2.43 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent Cu atoms. In the second Si site, Si is bonded to four equivalent Er and eight Cu atoms to form SiEr4Cu8 cuboctahedra that share corners with four equivalent CuEr2Cu8Si2 cuboctahedra, corners with four equivalent SiEr4Cu8 cuboctahedra, faces with six equivalent CuEr2Cu8Si2 cuboctahedra, and faces with six equivalent SiEr4Cu8 cuboctahedra.},
doi = {10.17188/1680285},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}