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Title: Materials Data on Hf3As by Materials Project

Abstract

Hf3As crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent Hf sites. In the first Hf site, Hf is bonded in a distorted see-saw-like geometry to four As atoms. There are a spread of Hf–As bond distances ranging from 2.77–2.82 Å. In the second Hf site, Hf is bonded in a distorted see-saw-like geometry to four As atoms. There are a spread of Hf–As bond distances ranging from 2.77–2.81 Å. In the third Hf site, Hf is bonded in a distorted water-like geometry to two As atoms. There are one shorter (2.77 Å) and one longer (2.97 Å) Hf–As bond lengths. In the fourth Hf site, Hf is bonded in a distorted bent 150 degrees geometry to two As atoms. There are one shorter (2.77 Å) and one longer (2.86 Å) Hf–As bond lengths. In the fifth Hf site, Hf is bonded in a 3-coordinate geometry to three As atoms. There are a spread of Hf–As bond distances ranging from 2.72–2.98 Å. In the sixth Hf site, Hf is bonded in a 3-coordinate geometry to three As atoms. There are a spread of Hf–As bond distances ranging from 2.74–2.95 Å. There are two inequivalentmore » As sites. In the first As site, As is bonded in a 9-coordinate geometry to nine Hf atoms. In the second As site, As is bonded in a 9-coordinate geometry to nine Hf atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-582067
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; Hf3As; As-Hf
OSTI Identifier:
1276940
DOI:
https://doi.org/10.17188/1276940

Citation Formats

The Materials Project. Materials Data on Hf3As by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276940.
The Materials Project. Materials Data on Hf3As by Materials Project. United States. doi:https://doi.org/10.17188/1276940
The Materials Project. 2020. "Materials Data on Hf3As by Materials Project". United States. doi:https://doi.org/10.17188/1276940. https://www.osti.gov/servlets/purl/1276940. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1276940,
title = {Materials Data on Hf3As by Materials Project},
author = {The Materials Project},
abstractNote = {Hf3As crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent Hf sites. In the first Hf site, Hf is bonded in a distorted see-saw-like geometry to four As atoms. There are a spread of Hf–As bond distances ranging from 2.77–2.82 Å. In the second Hf site, Hf is bonded in a distorted see-saw-like geometry to four As atoms. There are a spread of Hf–As bond distances ranging from 2.77–2.81 Å. In the third Hf site, Hf is bonded in a distorted water-like geometry to two As atoms. There are one shorter (2.77 Å) and one longer (2.97 Å) Hf–As bond lengths. In the fourth Hf site, Hf is bonded in a distorted bent 150 degrees geometry to two As atoms. There are one shorter (2.77 Å) and one longer (2.86 Å) Hf–As bond lengths. In the fifth Hf site, Hf is bonded in a 3-coordinate geometry to three As atoms. There are a spread of Hf–As bond distances ranging from 2.72–2.98 Å. In the sixth Hf site, Hf is bonded in a 3-coordinate geometry to three As atoms. There are a spread of Hf–As bond distances ranging from 2.74–2.95 Å. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to nine Hf atoms. In the second As site, As is bonded in a 9-coordinate geometry to nine Hf atoms.},
doi = {10.17188/1276940},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}