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Title: Materials Data on Nb5Si3 by Materials Project

Abstract

Nb5Si3 crystallizes in the hexagonal P6_3/mcm 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 to five equivalent Si4- atoms to form distorted NbSi5 trigonal bipyramids that share corners with eight equivalent NbSi6 octahedra, corners with eight equivalent NbSi5 trigonal bipyramids, edges with six equivalent NbSi5 trigonal bipyramids, and faces with four equivalent NbSi6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Nb–Si bond distances ranging from 2.61–2.86 Å. In the second Nb+2.40+ site, Nb+2.40+ is bonded to six equivalent Si4- atoms to form distorted NbSi6 octahedra that share corners with six equivalent NbSi6 octahedra, corners with twelve equivalent NbSi5 trigonal bipyramids, edges with three equivalent NbSi6 octahedra, faces with two equivalent NbSi6 octahedra, and faces with six equivalent NbSi5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 35°. All Nb–Si bond lengths are 2.69 Å. Si4- is bonded in a 9-coordinate geometry to nine Nb+2.40+ atoms.

Publication Date:
Other Number(s):
mp-567871
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; Nb5Si3; Nb-Si
OSTI Identifier:
1274089
DOI:
https://doi.org/10.17188/1274089

Citation Formats

The Materials Project. Materials Data on Nb5Si3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274089.
The Materials Project. Materials Data on Nb5Si3 by Materials Project. United States. doi:https://doi.org/10.17188/1274089
The Materials Project. 2020. "Materials Data on Nb5Si3 by Materials Project". United States. doi:https://doi.org/10.17188/1274089. https://www.osti.gov/servlets/purl/1274089. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1274089,
title = {Materials Data on Nb5Si3 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb5Si3 crystallizes in the hexagonal P6_3/mcm 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 to five equivalent Si4- atoms to form distorted NbSi5 trigonal bipyramids that share corners with eight equivalent NbSi6 octahedra, corners with eight equivalent NbSi5 trigonal bipyramids, edges with six equivalent NbSi5 trigonal bipyramids, and faces with four equivalent NbSi6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Nb–Si bond distances ranging from 2.61–2.86 Å. In the second Nb+2.40+ site, Nb+2.40+ is bonded to six equivalent Si4- atoms to form distorted NbSi6 octahedra that share corners with six equivalent NbSi6 octahedra, corners with twelve equivalent NbSi5 trigonal bipyramids, edges with three equivalent NbSi6 octahedra, faces with two equivalent NbSi6 octahedra, and faces with six equivalent NbSi5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 35°. All Nb–Si bond lengths are 2.69 Å. Si4- is bonded in a 9-coordinate geometry to nine Nb+2.40+ atoms.},
doi = {10.17188/1274089},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}