Materials Data on Hf2(Ni7B2)3 by Materials Project

doi:10.17188/1685808

Title: Materials Data on Hf2(Ni7B2)3 by Materials Project

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Abstract

Hf2(Ni7B2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded to sixteen Ni atoms to form distorted HfNi16 tetrahedra that share edges with six equivalent HfNi16 tetrahedra and faces with four equivalent NiNi12 cuboctahedra. There are four shorter (2.49 Å) and twelve longer (2.90 Å) Hf–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to twelve equivalent Ni atoms to form NiNi12 cuboctahedra that share faces with eight equivalent HfNi16 tetrahedra. All Ni–Ni bond lengths are 2.54 Å. In the second Ni site, Ni is bonded to one Hf and three equivalent B atoms to form a mixture of distorted edge and corner-sharing NiHfB3 tetrahedra. All Ni–B bond lengths are 2.12 Å. In the third Ni site, Ni is bonded in a distorted bent 150 degrees geometry to two equivalent Hf, one Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.07 Å. B is bonded in a 8-coordinate geometry to eight Ni atoms.

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1194313

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; Hf2(Ni7B2)3; B-Hf-Ni

OSTI Identifier:: 1685808

DOI:: https://doi.org/10.17188/1685808

Citation Formats


                    The Materials Project. Materials Data on Hf2(Ni7B2)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1685808.

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                    The Materials Project. Materials Data on Hf2(Ni7B2)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1685808

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                    The Materials Project. 2020.  
"Materials Data on Hf2(Ni7B2)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1685808.  https://www.osti.gov/servlets/purl/1685808. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1685808,

  title        = {Materials Data on Hf2(Ni7B2)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Hf2(Ni7B2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded to sixteen Ni atoms to form distorted HfNi16 tetrahedra that share edges with six equivalent HfNi16 tetrahedra and faces with four equivalent NiNi12 cuboctahedra. There are four shorter (2.49 Å) and twelve longer (2.90 Å) Hf–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to twelve equivalent Ni atoms to form NiNi12 cuboctahedra that share faces with eight equivalent HfNi16 tetrahedra. All Ni–Ni bond lengths are 2.54 Å. In the second Ni site, Ni is bonded to one Hf and three equivalent B atoms to form a mixture of distorted edge and corner-sharing NiHfB3 tetrahedra. All Ni–B bond lengths are 2.12 Å. In the third Ni site, Ni is bonded in a distorted bent 150 degrees geometry to two equivalent Hf, one Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.07 Å. B is bonded in a 8-coordinate geometry to eight Ni atoms.},

  doi          = {10.17188/1685808},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1685808

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