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Title: Materials Data on Hf5As3 by Materials Project

Abstract

Hf5As3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are ten inequivalent Hf sites. In the first Hf site, Hf is bonded to five As atoms to form a mixture of distorted edge, corner, and face-sharing HfAs5 trigonal bipyramids. There are a spread of Hf–As bond distances ranging from 2.64–2.77 Å. In the second Hf site, Hf is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Hf–As bond distances ranging from 2.75–3.04 Å. In the third Hf site, Hf is bonded in a distorted rectangular see-saw-like geometry to four As atoms. There are a spread of Hf–As bond distances ranging from 2.68–2.92 Å. In the fourth Hf site, Hf is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Hf–As bond distances ranging from 2.76–3.08 Å. In the fifth Hf site, Hf is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Hf–As bond distances ranging from 2.63–2.83 Å. In the sixth Hf site, Hf is bonded in a 4-coordinate geometry to five As atoms. There are a spread of Hf–As bond distances ranging from 2.78–3.26 Å. In the seventhmore » Hf site, Hf is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Hf–As bond distances ranging from 2.75–3.01 Å. In the eighth Hf site, Hf is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Hf–As bond distances ranging from 2.71–2.87 Å. In the ninth Hf site, Hf is bonded to five As atoms to form a mixture of distorted edge, corner, and face-sharing HfAs5 trigonal bipyramids. There are a spread of Hf–As bond distances ranging from 2.71–2.75 Å. In the tenth Hf site, Hf is bonded in a 4-coordinate geometry to four As atoms. There are a spread of Hf–As bond distances ranging from 2.67–2.88 Å. There are six inequivalent As sites. In the first As site, As is bonded in a 7-coordinate geometry to seven Hf atoms. In the second As site, As is bonded in a 9-coordinate geometry to nine Hf atoms. In the third As site, As is bonded in a 9-coordinate geometry to nine Hf atoms. In the fourth As site, As is bonded in a 8-coordinate geometry to eight Hf atoms. In the fifth As site, As is bonded to seven Hf atoms to form distorted edge-sharing AsHf7 pentagonal bipyramids. In the sixth As site, As is bonded in a 8-coordinate geometry to eight Hf atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1197748
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; Hf5As3; As-Hf
OSTI Identifier:
1684328
DOI:
https://doi.org/10.17188/1684328

Citation Formats

The Materials Project. Materials Data on Hf5As3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1684328.
The Materials Project. Materials Data on Hf5As3 by Materials Project. United States. doi:https://doi.org/10.17188/1684328
The Materials Project. 2019. "Materials Data on Hf5As3 by Materials Project". United States. doi:https://doi.org/10.17188/1684328. https://www.osti.gov/servlets/purl/1684328. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1684328,
title = {Materials Data on Hf5As3 by Materials Project},
author = {The Materials Project},
abstractNote = {Hf5As3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are ten inequivalent Hf sites. In the first Hf site, Hf is bonded to five As atoms to form a mixture of distorted edge, corner, and face-sharing HfAs5 trigonal bipyramids. There are a spread of Hf–As bond distances ranging from 2.64–2.77 Å. In the second Hf site, Hf is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Hf–As bond distances ranging from 2.75–3.04 Å. In the third Hf site, Hf is bonded in a distorted rectangular see-saw-like geometry to four As atoms. There are a spread of Hf–As bond distances ranging from 2.68–2.92 Å. In the fourth Hf site, Hf is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Hf–As bond distances ranging from 2.76–3.08 Å. In the fifth Hf site, Hf is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Hf–As bond distances ranging from 2.63–2.83 Å. In the sixth Hf site, Hf is bonded in a 4-coordinate geometry to five As atoms. There are a spread of Hf–As bond distances ranging from 2.78–3.26 Å. In the seventh Hf site, Hf is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Hf–As bond distances ranging from 2.75–3.01 Å. In the eighth Hf site, Hf is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Hf–As bond distances ranging from 2.71–2.87 Å. In the ninth Hf site, Hf is bonded to five As atoms to form a mixture of distorted edge, corner, and face-sharing HfAs5 trigonal bipyramids. There are a spread of Hf–As bond distances ranging from 2.71–2.75 Å. In the tenth Hf site, Hf is bonded in a 4-coordinate geometry to four As atoms. There are a spread of Hf–As bond distances ranging from 2.67–2.88 Å. There are six inequivalent As sites. In the first As site, As is bonded in a 7-coordinate geometry to seven Hf atoms. In the second As site, As is bonded in a 9-coordinate geometry to nine Hf atoms. In the third As site, As is bonded in a 9-coordinate geometry to nine Hf atoms. In the fourth As site, As is bonded in a 8-coordinate geometry to eight Hf atoms. In the fifth As site, As is bonded to seven Hf atoms to form distorted edge-sharing AsHf7 pentagonal bipyramids. In the sixth As site, As is bonded in a 8-coordinate geometry to eight Hf atoms.},
doi = {10.17188/1684328},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}