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Title: Materials Data on Hf3CoS6 by Materials Project

Abstract

Hf3CoS6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to six equivalent S atoms to form HfS6 octahedra that share corners with six equivalent CoS6 octahedra and edges with six equivalent HfS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Hf–S bond lengths are 2.56 Å. In the second Hf site, Hf is bonded to six equivalent S atoms to form HfS6 octahedra that share corners with three equivalent CoS6 octahedra, edges with six HfS6 octahedra, and a faceface with one CoS6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are three shorter (2.54 Å) and three longer (2.57 Å) Hf–S bond lengths. Co is bonded to six equivalent S atoms to form CoS6 octahedra that share corners with twelve HfS6 octahedra and faces with two equivalent HfS6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. All Co–S bond lengths are 2.43 Å. S is bonded in a rectangular see-saw-like geometry to three Hf and one Co atom.

Publication Date:
Other Number(s):
mp-1224454
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; Hf3CoS6; Co-Hf-S
OSTI Identifier:
1653053
DOI:
https://doi.org/10.17188/1653053

Citation Formats

The Materials Project. Materials Data on Hf3CoS6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1653053.
The Materials Project. Materials Data on Hf3CoS6 by Materials Project. United States. doi:https://doi.org/10.17188/1653053
The Materials Project. 2020. "Materials Data on Hf3CoS6 by Materials Project". United States. doi:https://doi.org/10.17188/1653053. https://www.osti.gov/servlets/purl/1653053. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1653053,
title = {Materials Data on Hf3CoS6 by Materials Project},
author = {The Materials Project},
abstractNote = {Hf3CoS6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to six equivalent S atoms to form HfS6 octahedra that share corners with six equivalent CoS6 octahedra and edges with six equivalent HfS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Hf–S bond lengths are 2.56 Å. In the second Hf site, Hf is bonded to six equivalent S atoms to form HfS6 octahedra that share corners with three equivalent CoS6 octahedra, edges with six HfS6 octahedra, and a faceface with one CoS6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are three shorter (2.54 Å) and three longer (2.57 Å) Hf–S bond lengths. Co is bonded to six equivalent S atoms to form CoS6 octahedra that share corners with twelve HfS6 octahedra and faces with two equivalent HfS6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. All Co–S bond lengths are 2.43 Å. S is bonded in a rectangular see-saw-like geometry to three Hf and one Co atom.},
doi = {10.17188/1653053},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}