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Title: Materials Data on Nb5(CuSi)4 by Materials Project

Abstract

Nb5Cu4Si4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Nb+2.40+ sites. In the first Nb+2.40+ site, Nb+2.40+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Nb–Si bond lengths are 2.66 Å. In the second Nb+2.40+ site, Nb+2.40+ is bonded to five equivalent Si4- atoms to form a mixture of distorted edge and corner-sharing NbSi5 trigonal bipyramids. There are a spread of Nb–Si bond distances ranging from 2.61–2.79 Å. Cu1+ is bonded in a distorted trigonal planar geometry to three equivalent Si4- atoms. There are two shorter (2.34 Å) and one longer (2.38 Å) Cu–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to six Nb+2.40+ and three equivalent Cu1+ atoms.

Publication Date:
Other Number(s):
mp-13967
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; Nb5(CuSi)4; Cu-Nb-Si
OSTI Identifier:
1189846
DOI:
https://doi.org/10.17188/1189846

Citation Formats

The Materials Project. Materials Data on Nb5(CuSi)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1189846.
The Materials Project. Materials Data on Nb5(CuSi)4 by Materials Project. United States. doi:https://doi.org/10.17188/1189846
The Materials Project. 2020. "Materials Data on Nb5(CuSi)4 by Materials Project". United States. doi:https://doi.org/10.17188/1189846. https://www.osti.gov/servlets/purl/1189846. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1189846,
title = {Materials Data on Nb5(CuSi)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb5Cu4Si4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Nb+2.40+ sites. In the first Nb+2.40+ site, Nb+2.40+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Nb–Si bond lengths are 2.66 Å. In the second Nb+2.40+ site, Nb+2.40+ is bonded to five equivalent Si4- atoms to form a mixture of distorted edge and corner-sharing NbSi5 trigonal bipyramids. There are a spread of Nb–Si bond distances ranging from 2.61–2.79 Å. Cu1+ is bonded in a distorted trigonal planar geometry to three equivalent Si4- atoms. There are two shorter (2.34 Å) and one longer (2.38 Å) Cu–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to six Nb+2.40+ and three equivalent Cu1+ atoms.},
doi = {10.17188/1189846},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}