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Title: Materials Data on Nb7As4 by Materials Project

Abstract

Nb7As4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are eight inequivalent Nb sites. In the first Nb site, Nb is bonded in a square co-planar geometry to four As atoms. There are two shorter (2.60 Å) and two longer (2.75 Å) Nb–As bond lengths. In the second Nb site, Nb is bonded in a distorted square co-planar geometry to four As atoms. There are two shorter (2.68 Å) and two longer (2.74 Å) Nb–As bond lengths. In the third 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 2.68–3.09 Å. In the fourth 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 2.57–2.78 Å. In the fifth Nb site, Nb is bonded to five As atoms to form a mixture of distorted face, edge, and corner-sharing NbAs5 trigonal bipyramids. There are a spread of Nb–As bond distances ranging from 2.56–2.69 Å. In the sixth Nb site, Nb is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Nb–As bond distances ranging frommore » 2.65–3.06 Å. In the seventh Nb site, Nb is bonded to five As atoms to form a mixture of distorted face, edge, and corner-sharing NbAs5 trigonal bipyramids. There are a spread of Nb–As bond distances ranging from 2.59–2.66 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 2.68–2.96 Å. There are four inequivalent As sites. In the first As site, As is bonded in a 8-coordinate geometry to eight Nb atoms. In the second As site, As is bonded to seven Nb atoms to form a mixture of distorted edge and corner-sharing AsNb7 pentagonal bipyramids. 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 9-coordinate geometry to nine Nb atoms.« less

Publication Date:
Other Number(s):
mp-1191483
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; Nb7As4; As-Nb
OSTI Identifier:
1662220
DOI:
https://doi.org/10.17188/1662220

Citation Formats

The Materials Project. Materials Data on Nb7As4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1662220.
The Materials Project. Materials Data on Nb7As4 by Materials Project. United States. doi:https://doi.org/10.17188/1662220
The Materials Project. 2019. "Materials Data on Nb7As4 by Materials Project". United States. doi:https://doi.org/10.17188/1662220. https://www.osti.gov/servlets/purl/1662220. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1662220,
title = {Materials Data on Nb7As4 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb7As4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are eight inequivalent Nb sites. In the first Nb site, Nb is bonded in a square co-planar geometry to four As atoms. There are two shorter (2.60 Å) and two longer (2.75 Å) Nb–As bond lengths. In the second Nb site, Nb is bonded in a distorted square co-planar geometry to four As atoms. There are two shorter (2.68 Å) and two longer (2.74 Å) Nb–As bond lengths. In the third 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 2.68–3.09 Å. In the fourth 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 2.57–2.78 Å. In the fifth Nb site, Nb is bonded to five As atoms to form a mixture of distorted face, edge, and corner-sharing NbAs5 trigonal bipyramids. There are a spread of Nb–As bond distances ranging from 2.56–2.69 Å. In the sixth 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 2.65–3.06 Å. In the seventh Nb site, Nb is bonded to five As atoms to form a mixture of distorted face, edge, and corner-sharing NbAs5 trigonal bipyramids. There are a spread of Nb–As bond distances ranging from 2.59–2.66 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 2.68–2.96 Å. There are four inequivalent As sites. In the first As site, As is bonded in a 8-coordinate geometry to eight Nb atoms. In the second As site, As is bonded to seven Nb atoms to form a mixture of distorted edge and corner-sharing AsNb7 pentagonal bipyramids. 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 9-coordinate geometry to nine Nb atoms.},
doi = {10.17188/1662220},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}