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Title: Materials Data on Zr8As5 by Materials Project

Abstract

Zr8As5 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are sixteen inequivalent Zr sites. In the first 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 2.75–2.88 Å. In the second Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge, face, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.74–2.86 Å. In the third Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge and corner-sharing ZrAs5 square pyramids. There are a spread of Zr–As bond distances ranging from 2.70–2.77 Å. In the fourth Zr site, Zr is bonded to five As atoms to form a mixture of edge, face, and corner-sharing ZrAs5 square pyramids. There are a spread of Zr–As bond distances ranging from 2.70–2.76 Å. In the fifth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge, face, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.71–2.85 Å. In the sixth Zr site, Zr is bondedmore » to five As atoms to form a mixture of distorted edge, face, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.71–2.90 Å. In the seventh Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge, face, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.72–2.82 Å. In the eighth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge, face, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.73–2.82 Å. In the ninth 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 2.71–2.92 Å. In the tenth 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 2.71–2.96 Å. In the eleventh Zr site, Zr is bonded in a distorted square co-planar geometry to four As atoms. There are a spread of Zr–As bond distances ranging from 2.79–2.96 Å. In the twelfth Zr site, Zr is bonded in a distorted square co-planar geometry to four As atoms. There are two shorter (2.77 Å) and two longer (2.86 Å) Zr–As bond lengths. In the thirteenth Zr site, Zr is bonded in a distorted rectangular see-saw-like geometry to four As atoms. There are two shorter (2.78 Å) and two longer (2.81 Å) Zr–As bond lengths. In the fourteenth 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 2.73–2.84 Å. In the fifteenth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.72–2.80 Å. In the sixteenth Zr site, Zr is bonded in a distorted T-shaped geometry to three As atoms. There are a spread of Zr–As bond distances ranging from 2.97–3.11 Å. There are ten 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, face, and corner-sharing AsZr7 pentagonal bipyramids. In the third As site, As is bonded in a 8-coordinate geometry to eight Zr atoms. In the fourth As site, As is bonded in a 9-coordinate geometry to nine Zr atoms. In the fifth As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the sixth As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the seventh As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the eighth As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the ninth As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the tenth As site, As is bonded in a 8-coordinate geometry to eight Zr atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1215880
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Zr8As5; As-Zr
OSTI Identifier:
1759375
DOI:
https://doi.org/10.17188/1759375

Citation Formats

The Materials Project. Materials Data on Zr8As5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1759375.
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The Materials Project. Materials Data on Zr8As5 by Materials Project. United States. doi:https://doi.org/10.17188/1759375
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The Materials Project. 2020. "Materials Data on Zr8As5 by Materials Project". United States. doi:https://doi.org/10.17188/1759375. https://www.osti.gov/servlets/purl/1759375. Pub date:Thu Sep 03 00:00:00 EDT 2020
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@article{osti_1759375,
title = {Materials Data on Zr8As5 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr8As5 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are sixteen inequivalent Zr sites. In the first 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 2.75–2.88 Å. In the second Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge, face, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.74–2.86 Å. In the third Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge and corner-sharing ZrAs5 square pyramids. There are a spread of Zr–As bond distances ranging from 2.70–2.77 Å. In the fourth Zr site, Zr is bonded to five As atoms to form a mixture of edge, face, and corner-sharing ZrAs5 square pyramids. There are a spread of Zr–As bond distances ranging from 2.70–2.76 Å. In the fifth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge, face, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.71–2.85 Å. In the sixth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge, face, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.71–2.90 Å. In the seventh Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge, face, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.72–2.82 Å. In the eighth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge, face, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.73–2.82 Å. In the ninth 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 2.71–2.92 Å. In the tenth 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 2.71–2.96 Å. In the eleventh Zr site, Zr is bonded in a distorted square co-planar geometry to four As atoms. There are a spread of Zr–As bond distances ranging from 2.79–2.96 Å. In the twelfth Zr site, Zr is bonded in a distorted square co-planar geometry to four As atoms. There are two shorter (2.77 Å) and two longer (2.86 Å) Zr–As bond lengths. In the thirteenth Zr site, Zr is bonded in a distorted rectangular see-saw-like geometry to four As atoms. There are two shorter (2.78 Å) and two longer (2.81 Å) Zr–As bond lengths. In the fourteenth 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 2.73–2.84 Å. In the fifteenth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.72–2.80 Å. In the sixteenth Zr site, Zr is bonded in a distorted T-shaped geometry to three As atoms. There are a spread of Zr–As bond distances ranging from 2.97–3.11 Å. There are ten 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, face, and corner-sharing AsZr7 pentagonal bipyramids. In the third As site, As is bonded in a 8-coordinate geometry to eight Zr atoms. In the fourth As site, As is bonded in a 9-coordinate geometry to nine Zr atoms. In the fifth As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the sixth As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the seventh As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the eighth As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the ninth As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the tenth As site, As is bonded in a 8-coordinate geometry to eight Zr atoms.},
doi = {10.17188/1759375},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Sep 03 00:00:00 EDT 2020},
month = {Thu Sep 03 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1759375
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