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Title: Materials Data on Zr7As4 by Materials Project

Abstract

Zr7As4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are eight inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted square co-planar geometry to four As atoms. There are two shorter (2.72 Å) and two longer (2.95 Å) Zr–As bond lengths. In the second Zr site, Zr is bonded in a square co-planar geometry to four As atoms. There are two shorter (2.79 Å) and two longer (2.88 Å) Zr–As bond lengths. In the third Zr site, Zr is bonded in a 4-coordinate geometry to five As atoms. There are a spread of Zr–As bond distances ranging from 2.81–3.33 Å. In the fourth Zr site, Zr is bonded in a 4-coordinate geometry to four As atoms. There are a spread of Zr–As bond distances ranging from 2.71–2.92 Å. In the fifth Zr site, Zr is bonded to five As atoms to form a mixture of distorted face, edge, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.68–2.81 Å. In the sixth Zr site, Zr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Zr–As bond distances ranging frommore » 2.79–3.20 Å. In the seventh Zr site, Zr is bonded to five As atoms to form a mixture of distorted face, edge, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.74–2.80 Å. In the eighth Zr site, Zr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Zr–As bond distances ranging from 2.82–3.10 Å. There are four inequivalent As sites. In the first As site, As is bonded in a 8-coordinate geometry to eight Zr atoms. In the second As site, As is bonded to seven Zr atoms to form a mixture of distorted edge and corner-sharing AsZr7 pentagonal bipyramids. In the third As site, As is bonded in a 9-coordinate geometry to nine Zr atoms. In the fourth As site, As is bonded in a 9-coordinate geometry to nine Zr atoms.« less

Publication Date:
Other Number(s):
mp-1191610
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; Zr7As4; As-Zr
OSTI Identifier:
1684427
DOI:
https://doi.org/10.17188/1684427

Citation Formats

The Materials Project. Materials Data on Zr7As4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1684427.
The Materials Project. Materials Data on Zr7As4 by Materials Project. United States. doi:https://doi.org/10.17188/1684427
The Materials Project. 2020. "Materials Data on Zr7As4 by Materials Project". United States. doi:https://doi.org/10.17188/1684427. https://www.osti.gov/servlets/purl/1684427. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1684427,
title = {Materials Data on Zr7As4 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr7As4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are eight inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted square co-planar geometry to four As atoms. There are two shorter (2.72 Å) and two longer (2.95 Å) Zr–As bond lengths. In the second Zr site, Zr is bonded in a square co-planar geometry to four As atoms. There are two shorter (2.79 Å) and two longer (2.88 Å) Zr–As bond lengths. In the third Zr site, Zr is bonded in a 4-coordinate geometry to five As atoms. There are a spread of Zr–As bond distances ranging from 2.81–3.33 Å. In the fourth Zr site, Zr is bonded in a 4-coordinate geometry to four As atoms. There are a spread of Zr–As bond distances ranging from 2.71–2.92 Å. In the fifth Zr site, Zr is bonded to five As atoms to form a mixture of distorted face, edge, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.68–2.81 Å. In the sixth Zr site, Zr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Zr–As bond distances ranging from 2.79–3.20 Å. In the seventh Zr site, Zr is bonded to five As atoms to form a mixture of distorted face, edge, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.74–2.80 Å. In the eighth Zr site, Zr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Zr–As bond distances ranging from 2.82–3.10 Å. There are four inequivalent As sites. In the first As site, As is bonded in a 8-coordinate geometry to eight Zr atoms. In the second As site, As is bonded to seven Zr atoms to form a mixture of distorted edge and corner-sharing AsZr7 pentagonal bipyramids. In the third As site, As is bonded in a 9-coordinate geometry to nine Zr atoms. In the fourth As site, As is bonded in a 9-coordinate geometry to nine Zr atoms.},
doi = {10.17188/1684427},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}