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Title: Materials Data on HfZr(CoSb)2 by Materials Project

Abstract

HfZr(CoSb)2 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to four Co and four Sb atoms. There are one shorter (2.76 Å) and three longer (2.80 Å) Hf–Co bond lengths. There are one shorter (2.78 Å) and three longer (2.79 Å) Hf–Sb bond lengths. Zr is bonded in a body-centered cubic geometry to four Co and four Sb atoms. There are three shorter (2.81 Å) and one longer (2.82 Å) Zr–Co bond lengths. All Zr–Sb bond lengths are 2.82 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to one Hf and three equivalent Zr atoms to form distorted CoHfZr3 tetrahedra that share corners with four equivalent SbHfZr3 tetrahedra, corners with twelve CoHfZr3 tetrahedra, and edges with six SbHf3Zr tetrahedra. In the second Co site, Co is bonded to three equivalent Hf and one Zr atom to form distorted CoHf3Zr tetrahedra that share corners with four equivalent SbHf3Zr tetrahedra, corners with twelve CoHfZr3 tetrahedra, and edges with six SbHf3Zr tetrahedra. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to three equivalent Hf andmore » one Zr atom to form distorted SbHf3Zr tetrahedra that share corners with four equivalent CoHf3Zr tetrahedra, corners with twelve SbHf3Zr tetrahedra, and edges with six CoHfZr3 tetrahedra. In the second Sb site, Sb is bonded to one Hf and three equivalent Zr atoms to form distorted SbHfZr3 tetrahedra that share corners with four equivalent CoHfZr3 tetrahedra, corners with twelve SbHf3Zr tetrahedra, and edges with six CoHfZr3 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1224254
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; HfZr(CoSb)2; Co-Hf-Sb-Zr
OSTI Identifier:
1696085
DOI:
https://doi.org/10.17188/1696085

Citation Formats

The Materials Project. Materials Data on HfZr(CoSb)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1696085.
The Materials Project. Materials Data on HfZr(CoSb)2 by Materials Project. United States. doi:https://doi.org/10.17188/1696085
The Materials Project. 2020. "Materials Data on HfZr(CoSb)2 by Materials Project". United States. doi:https://doi.org/10.17188/1696085. https://www.osti.gov/servlets/purl/1696085. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1696085,
title = {Materials Data on HfZr(CoSb)2 by Materials Project},
author = {The Materials Project},
abstractNote = {HfZr(CoSb)2 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to four Co and four Sb atoms. There are one shorter (2.76 Å) and three longer (2.80 Å) Hf–Co bond lengths. There are one shorter (2.78 Å) and three longer (2.79 Å) Hf–Sb bond lengths. Zr is bonded in a body-centered cubic geometry to four Co and four Sb atoms. There are three shorter (2.81 Å) and one longer (2.82 Å) Zr–Co bond lengths. All Zr–Sb bond lengths are 2.82 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to one Hf and three equivalent Zr atoms to form distorted CoHfZr3 tetrahedra that share corners with four equivalent SbHfZr3 tetrahedra, corners with twelve CoHfZr3 tetrahedra, and edges with six SbHf3Zr tetrahedra. In the second Co site, Co is bonded to three equivalent Hf and one Zr atom to form distorted CoHf3Zr tetrahedra that share corners with four equivalent SbHf3Zr tetrahedra, corners with twelve CoHfZr3 tetrahedra, and edges with six SbHf3Zr tetrahedra. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to three equivalent Hf and one Zr atom to form distorted SbHf3Zr tetrahedra that share corners with four equivalent CoHf3Zr tetrahedra, corners with twelve SbHf3Zr tetrahedra, and edges with six CoHfZr3 tetrahedra. In the second Sb site, Sb is bonded to one Hf and three equivalent Zr atoms to form distorted SbHfZr3 tetrahedra that share corners with four equivalent CoHfZr3 tetrahedra, corners with twelve SbHf3Zr tetrahedra, and edges with six CoHfZr3 tetrahedra.},
doi = {10.17188/1696085},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}