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Title: Materials Data on TaCr2 by Materials Project

Abstract

Cr2Ta is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded in a 12-coordinate geometry to four equivalent Ta and twelve Cr atoms. There are three shorter (2.99 Å) and one longer (3.04 Å) Ta–Ta bond lengths. There are a spread of Ta–Cr bond distances ranging from 2.86–2.88 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six equivalent Ta and six equivalent Cr atoms to form a mixture of face, edge, and corner-sharing CrTa6Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.47 Å. In the second Cr site, Cr is bonded to six equivalent Ta and six Cr atoms to form a mixture of face, edge, and corner-sharing CrTa6Cr6 cuboctahedra. There are two shorter (2.41 Å) and two longer (2.50 Å) Cr–Cr bond lengths.

Publication Date:
Other Number(s):
mp-570963
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; TaCr2; Cr-Ta
OSTI Identifier:
1276026
DOI:
https://doi.org/10.17188/1276026

Citation Formats

The Materials Project. Materials Data on TaCr2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276026.
The Materials Project. Materials Data on TaCr2 by Materials Project. United States. doi:https://doi.org/10.17188/1276026
The Materials Project. 2020. "Materials Data on TaCr2 by Materials Project". United States. doi:https://doi.org/10.17188/1276026. https://www.osti.gov/servlets/purl/1276026. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1276026,
title = {Materials Data on TaCr2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cr2Ta is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded in a 12-coordinate geometry to four equivalent Ta and twelve Cr atoms. There are three shorter (2.99 Å) and one longer (3.04 Å) Ta–Ta bond lengths. There are a spread of Ta–Cr bond distances ranging from 2.86–2.88 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six equivalent Ta and six equivalent Cr atoms to form a mixture of face, edge, and corner-sharing CrTa6Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.47 Å. In the second Cr site, Cr is bonded to six equivalent Ta and six Cr atoms to form a mixture of face, edge, and corner-sharing CrTa6Cr6 cuboctahedra. There are two shorter (2.41 Å) and two longer (2.50 Å) Cr–Cr bond lengths.},
doi = {10.17188/1276026},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}