Materials Data on Ca(Ni2B)6 by Materials Project

doi:10.17188/1196735

Title: Materials Data on Ca(Ni2B)6 by Materials Project

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Abstract

Ca(Ni2B)6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded in a hexagonal planar geometry to six equivalent B3- atoms. All Ca–B bond lengths are 3.15 Å. There are two inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded to four equivalent B3- atoms to form a mixture of distorted edge and corner-sharing NiB4 tetrahedra. There are two shorter (2.04 Å) and two longer (2.09 Å) Ni–B bond lengths. In the second Ni+1.33+ site, Ni+1.33+ is bonded in a T-shaped geometry to three equivalent B3- atoms. There are two shorter (2.07 Å) and one longer (2.08 Å) Ni–B bond lengths. B3- is bonded in a 7-coordinate geometry to one Ca2+ and seven Ni+1.33+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-21312

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; Ca(Ni2B)6; B-Ca-Ni

OSTI Identifier:: 1196735

DOI:: https://doi.org/10.17188/1196735

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                    The Materials Project. Materials Data on Ca(Ni2B)6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1196735.

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                    The Materials Project. Materials Data on Ca(Ni2B)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1196735

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                    The Materials Project. 2020.  
"Materials Data on Ca(Ni2B)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1196735.  https://www.osti.gov/servlets/purl/1196735. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1196735,

  title        = {Materials Data on Ca(Ni2B)6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca(Ni2B)6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded in a hexagonal planar geometry to six equivalent B3- atoms. All Ca–B bond lengths are 3.15 Å. There are two inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded to four equivalent B3- atoms to form a mixture of distorted edge and corner-sharing NiB4 tetrahedra. There are two shorter (2.04 Å) and two longer (2.09 Å) Ni–B bond lengths. In the second Ni+1.33+ site, Ni+1.33+ is bonded in a T-shaped geometry to three equivalent B3- atoms. There are two shorter (2.07 Å) and one longer (2.08 Å) Ni–B bond lengths. B3- is bonded in a 7-coordinate geometry to one Ca2+ and seven Ni+1.33+ atoms.},

  doi          = {10.17188/1196735},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1196735

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