Materials Data on CoNiSb6 by Materials Project

doi:10.17188/1711668

Title: Materials Data on CoNiSb6 by Materials Project

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Abstract

CoNiSb6 is Skutterudite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Co2+ is bonded to six Sb+0.67- atoms to form CoSb6 octahedra that share corners with two equivalent CoSb6 octahedra and corners with four equivalent NiSb6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Co–Sb bond distances ranging from 2.53–2.55 Å. Ni2+ is bonded to six Sb+0.67- atoms to form NiSb6 octahedra that share corners with two equivalent NiSb6 octahedra and corners with four equivalent CoSb6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two shorter (2.56 Å) and four longer (2.58 Å) Ni–Sb bond lengths. There are four inequivalent Sb+0.67- sites. In the first Sb+0.67- site, Sb+0.67- is bonded in a 2-coordinate geometry to two equivalent Co2+ atoms. In the second Sb+0.67- site, Sb+0.67- is bonded in a 2-coordinate geometry to two equivalent Ni2+ atoms. In the third Sb+0.67- site, Sb+0.67- is bonded in a 2-coordinate geometry to one Co2+ and one Ni2+ atom. In the fourth Sb+0.67- site, Sb+0.67- is bonded in a 2-coordinate geometry to one Co2+ and one Ni2+ atom.

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1226120

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; CoNiSb6; Co-Ni-Sb

OSTI Identifier:: 1711668

DOI:: https://doi.org/10.17188/1711668

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                    The Materials Project. Materials Data on CoNiSb6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1711668.

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                    The Materials Project. Materials Data on CoNiSb6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1711668

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                    The Materials Project. 2020.  
"Materials Data on CoNiSb6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1711668.  https://www.osti.gov/servlets/purl/1711668. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1711668,

  title        = {Materials Data on CoNiSb6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CoNiSb6 is Skutterudite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Co2+ is bonded to six Sb+0.67- atoms to form CoSb6 octahedra that share corners with two equivalent CoSb6 octahedra and corners with four equivalent NiSb6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Co–Sb bond distances ranging from 2.53–2.55 Å. Ni2+ is bonded to six Sb+0.67- atoms to form NiSb6 octahedra that share corners with two equivalent NiSb6 octahedra and corners with four equivalent CoSb6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two shorter (2.56 Å) and four longer (2.58 Å) Ni–Sb bond lengths. There are four inequivalent Sb+0.67- sites. In the first Sb+0.67- site, Sb+0.67- is bonded in a 2-coordinate geometry to two equivalent Co2+ atoms. In the second Sb+0.67- site, Sb+0.67- is bonded in a 2-coordinate geometry to two equivalent Ni2+ atoms. In the third Sb+0.67- site, Sb+0.67- is bonded in a 2-coordinate geometry to one Co2+ and one Ni2+ atom. In the fourth Sb+0.67- site, Sb+0.67- is bonded in a 2-coordinate geometry to one Co2+ and one Ni2+ atom.},

  doi          = {10.17188/1711668},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1711668

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