Materials Data on Hf3CoS6 by Materials Project

doi:10.17188/1653053

Title: Materials Data on Hf3CoS6 by Materials Project

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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.

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-1224454

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; Hf3CoS6; Co-Hf-S

OSTI Identifier:: 1653053

DOI:: https://doi.org/10.17188/1653053

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                    The Materials Project. Materials Data on Hf3CoS6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1653053.

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                    The Materials Project. Materials Data on Hf3CoS6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1653053

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                    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

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@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}

}

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DOI: https://doi.org/10.17188/1653053

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