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Title: Materials Data on Nb5As3 by Materials Project

Abstract

Nb5As3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are ten inequivalent Nb sites. In the first Nb site, Nb is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Nb–As bond distances ranging from 2.56–2.68 Å. In the second Nb site, Nb is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Nb–As bond distances ranging from 2.65–2.90 Å. In the third Nb site, Nb is bonded in a distorted rectangular see-saw-like geometry to four As atoms. There are a spread of Nb–As bond distances ranging from 2.61–2.81 Å. In the fourth Nb site, Nb is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Nb–As bond distances ranging from 2.66–2.89 Å. In the fifth Nb site, Nb is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Nb–As bond distances ranging from 2.58–2.72 Å. In the sixth Nb site, Nb is bonded in a 4-coordinate geometry to five As atoms. There are a spread of Nb–As bond distances ranging from 2.69–3.09 Å. In the seventh Nb site, Nb is bonded in a 5-coordinate geometrymore » to five As atoms. There are a spread of Nb–As bond distances ranging from 2.61–2.86 Å. In the eighth Nb site, Nb is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Nb–As bond distances ranging from 2.64–2.82 Å. In the ninth Nb site, Nb is bonded to five As atoms to form distorted edge-sharing NbAs5 trigonal bipyramids. There are a spread of Nb–As bond distances ranging from 2.59–2.65 Å. In the tenth Nb site, Nb is bonded in a 4-coordinate geometry to four As atoms. There are a spread of Nb–As bond distances ranging from 2.59–2.74 Å. There are six inequivalent As sites. In the first As site, As is bonded in a 7-coordinate geometry to seven Nb atoms. In the second As site, As is bonded in a 9-coordinate geometry to nine Nb atoms. In the third As site, As is bonded in a 9-coordinate geometry to nine Nb atoms. In the fourth As site, As is bonded in a 8-coordinate geometry to eight Nb atoms. In the fifth As site, As is bonded to seven Nb atoms to form distorted edge-sharing AsNb7 pentagonal bipyramids. In the sixth As site, As is bonded in a 8-coordinate geometry to eight Nb atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-623038
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; Nb5As3; As-Nb
OSTI Identifier:
1278173
DOI:
10.17188/1278173

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Nb5As3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278173.
Persson, Kristin, & Project, Materials. Materials Data on Nb5As3 by Materials Project. United States. doi:10.17188/1278173.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Nb5As3 by Materials Project". United States. doi:10.17188/1278173. https://www.osti.gov/servlets/purl/1278173. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1278173,
title = {Materials Data on Nb5As3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Nb5As3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are ten inequivalent Nb sites. In the first Nb site, Nb is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Nb–As bond distances ranging from 2.56–2.68 Å. In the second Nb site, Nb is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Nb–As bond distances ranging from 2.65–2.90 Å. In the third Nb site, Nb is bonded in a distorted rectangular see-saw-like geometry to four As atoms. There are a spread of Nb–As bond distances ranging from 2.61–2.81 Å. In the fourth Nb site, Nb is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Nb–As bond distances ranging from 2.66–2.89 Å. In the fifth Nb site, Nb is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Nb–As bond distances ranging from 2.58–2.72 Å. In the sixth Nb site, Nb is bonded in a 4-coordinate geometry to five As atoms. There are a spread of Nb–As bond distances ranging from 2.69–3.09 Å. In the seventh Nb site, Nb is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Nb–As bond distances ranging from 2.61–2.86 Å. In the eighth Nb site, Nb is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Nb–As bond distances ranging from 2.64–2.82 Å. In the ninth Nb site, Nb is bonded to five As atoms to form distorted edge-sharing NbAs5 trigonal bipyramids. There are a spread of Nb–As bond distances ranging from 2.59–2.65 Å. In the tenth Nb site, Nb is bonded in a 4-coordinate geometry to four As atoms. There are a spread of Nb–As bond distances ranging from 2.59–2.74 Å. There are six inequivalent As sites. In the first As site, As is bonded in a 7-coordinate geometry to seven Nb atoms. In the second As site, As is bonded in a 9-coordinate geometry to nine Nb atoms. In the third As site, As is bonded in a 9-coordinate geometry to nine Nb atoms. In the fourth As site, As is bonded in a 8-coordinate geometry to eight Nb atoms. In the fifth As site, As is bonded to seven Nb atoms to form distorted edge-sharing AsNb7 pentagonal bipyramids. In the sixth As site, As is bonded in a 8-coordinate geometry to eight Nb atoms.},
doi = {10.17188/1278173},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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