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Title: Materials Data on Nb2(CrSi)3 by Materials Project

Abstract

Nb2(CrSi)3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to five Si4- atoms to form NbSi5 trigonal bipyramids that share corners with two equivalent NbSi5 trigonal bipyramids, corners with six equivalent CrSi5 trigonal bipyramids, and edges with six NbSi5 trigonal bipyramids. There are a spread of Nb–Si bond distances ranging from 2.62–2.74 Å. In the second Nb2+ site, Nb2+ is bonded to five Si4- atoms to form distorted NbSi5 trigonal bipyramids that share corners with eight NbSi5 trigonal bipyramids, edges with two equivalent NbSi5 trigonal bipyramids, and edges with four equivalent CrSi5 trigonal bipyramids. There are a spread of Nb–Si bond distances ranging from 2.54–2.72 Å. In the third Nb2+ site, Nb2+ is bonded to five Si4- atoms to form NbSi5 trigonal bipyramids that share corners with eight NbSi5 trigonal bipyramids, edges with two equivalent NbSi5 trigonal bipyramids, and edges with four equivalent CrSi5 trigonal bipyramids. There are a spread of Nb–Si bond distances ranging from 2.58–2.71 Å. There are two inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ is bonded in a 8-coordinate geometry to two equivalent Cr+2.67+ and six Si4-more » atoms. There are one shorter (2.41 Å) and one longer (2.45 Å) Cr–Cr bond lengths. There are a spread of Cr–Si bond distances ranging from 2.48–2.54 Å. In the second Cr+2.67+ site, Cr+2.67+ is bonded to five Si4- atoms to form distorted CrSi5 trigonal bipyramids that share corners with three equivalent NbSi5 trigonal bipyramids, corners with five equivalent CrSi5 trigonal bipyramids, and edges with six NbSi5 trigonal bipyramids. There are a spread of Cr–Si bond distances ranging from 2.47–2.68 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three Nb2+ and six Cr+2.67+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three Nb2+ and six Cr+2.67+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to three Nb2+ and six Cr+2.67+ atoms. In the fourth Si4- site, Si4- is bonded in a 9-coordinate geometry to five Nb2+ and four equivalent Cr+2.67+ atoms.« less

Publication Date:
Other Number(s):
mp-1220777
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; Nb2(CrSi)3; Cr-Nb-Si
OSTI Identifier:
1676813
DOI:
https://doi.org/10.17188/1676813

Citation Formats

The Materials Project. Materials Data on Nb2(CrSi)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1676813.
The Materials Project. Materials Data on Nb2(CrSi)3 by Materials Project. United States. doi:https://doi.org/10.17188/1676813
The Materials Project. 2020. "Materials Data on Nb2(CrSi)3 by Materials Project". United States. doi:https://doi.org/10.17188/1676813. https://www.osti.gov/servlets/purl/1676813. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1676813,
title = {Materials Data on Nb2(CrSi)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb2(CrSi)3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to five Si4- atoms to form NbSi5 trigonal bipyramids that share corners with two equivalent NbSi5 trigonal bipyramids, corners with six equivalent CrSi5 trigonal bipyramids, and edges with six NbSi5 trigonal bipyramids. There are a spread of Nb–Si bond distances ranging from 2.62–2.74 Å. In the second Nb2+ site, Nb2+ is bonded to five Si4- atoms to form distorted NbSi5 trigonal bipyramids that share corners with eight NbSi5 trigonal bipyramids, edges with two equivalent NbSi5 trigonal bipyramids, and edges with four equivalent CrSi5 trigonal bipyramids. There are a spread of Nb–Si bond distances ranging from 2.54–2.72 Å. In the third Nb2+ site, Nb2+ is bonded to five Si4- atoms to form NbSi5 trigonal bipyramids that share corners with eight NbSi5 trigonal bipyramids, edges with two equivalent NbSi5 trigonal bipyramids, and edges with four equivalent CrSi5 trigonal bipyramids. There are a spread of Nb–Si bond distances ranging from 2.58–2.71 Å. There are two inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ is bonded in a 8-coordinate geometry to two equivalent Cr+2.67+ and six Si4- atoms. There are one shorter (2.41 Å) and one longer (2.45 Å) Cr–Cr bond lengths. There are a spread of Cr–Si bond distances ranging from 2.48–2.54 Å. In the second Cr+2.67+ site, Cr+2.67+ is bonded to five Si4- atoms to form distorted CrSi5 trigonal bipyramids that share corners with three equivalent NbSi5 trigonal bipyramids, corners with five equivalent CrSi5 trigonal bipyramids, and edges with six NbSi5 trigonal bipyramids. There are a spread of Cr–Si bond distances ranging from 2.47–2.68 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three Nb2+ and six Cr+2.67+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three Nb2+ and six Cr+2.67+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to three Nb2+ and six Cr+2.67+ atoms. In the fourth Si4- site, Si4- is bonded in a 9-coordinate geometry to five Nb2+ and four equivalent Cr+2.67+ atoms.},
doi = {10.17188/1676813},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}