Materials Data on Hf(BH4)4 by Materials Project

doi:10.17188/1202170

Title: Materials Data on Hf(BH4)4 by Materials Project

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Abstract

Hf(BH4)4 is alpha Po structured and crystallizes in the cubic P-43m space group. The structure is zero-dimensional and consists of one Hf(BH4)4 cluster. Hf4+ is bonded to twelve equivalent H+0.50+ atoms to form HfH12 cuboctahedra that share faces with four equivalent BH4 tetrahedra. All Hf–H bond lengths are 2.13 Å. B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a faceface with one HfH12 cuboctahedra. There is one shorter (1.19 Å) and three longer (1.25 Å) B–H bond length. There are two inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Hf4+ and one B3- atom.

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-28040

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; Hf(BH4)4; B-H-Hf

OSTI Identifier:: 1202170

DOI:: https://doi.org/10.17188/1202170

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                    The Materials Project. Materials Data on Hf(BH4)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202170.

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                    The Materials Project. Materials Data on Hf(BH4)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1202170

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                    The Materials Project. 2020.  
"Materials Data on Hf(BH4)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1202170.  https://www.osti.gov/servlets/purl/1202170. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1202170,

  title        = {Materials Data on Hf(BH4)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Hf(BH4)4 is alpha Po structured and crystallizes in the cubic P-43m space group. The structure is zero-dimensional and consists of one Hf(BH4)4 cluster. Hf4+ is bonded to twelve equivalent H+0.50+ atoms to form HfH12 cuboctahedra that share faces with four equivalent BH4 tetrahedra. All Hf–H bond lengths are 2.13 Å. B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a faceface with one HfH12 cuboctahedra. There is one shorter (1.19 Å) and three longer (1.25 Å) B–H bond length. There are two inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Hf4+ and one B3- atom.},

  doi          = {10.17188/1202170},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1202170

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