Materials Data on CaB2H3 by Materials Project

doi:10.17188/1676928

Title: Materials Data on CaB2H3 by Materials Project

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Abstract

CaBHBH2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four boron dihydride molecules and four CaBH ribbons oriented in the (1, 0, 0) direction. In each CaBH ribbon, Ca is bonded in a 2-coordinate geometry to two equivalent H atoms. Both Ca–H bond lengths are 2.02 Å. B is bonded in a single-bond geometry to one H atom. The B–H bond length is 1.21 Å. H is bonded in a trigonal planar geometry to two equivalent Ca and one B atom.

Authors:: The Materials Project

Publication Date:: 2019-01-11

Other Number(s):: mp-1190960

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; CaB2H3; B-Ca-H

OSTI Identifier:: 1676928

DOI:: https://doi.org/10.17188/1676928

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                    The Materials Project. Materials Data on CaB2H3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1676928.

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                    The Materials Project. Materials Data on CaB2H3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1676928

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                    The Materials Project. 2019.  
"Materials Data on CaB2H3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1676928.  https://www.osti.gov/servlets/purl/1676928. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1676928,

  title        = {Materials Data on CaB2H3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaBHBH2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four boron dihydride molecules and four CaBH ribbons oriented in the (1, 0, 0) direction. In each CaBH ribbon, Ca is bonded in a 2-coordinate geometry to two equivalent H atoms. Both Ca–H bond lengths are 2.02 Å. B is bonded in a single-bond geometry to one H atom. The B–H bond length is 1.21 Å. H is bonded in a trigonal planar geometry to two equivalent Ca and one B atom.},

  doi          = {10.17188/1676928},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1676928

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