Materials Data on Ca(BH4)2 by Materials Project

doi:10.17188/1655317

Title: Materials Data on Ca(BH4)2 by Materials Project

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Abstract

Ca(BH4)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight hydrogen molecules and two CaB2H6 ribbons oriented in the (0, 0, 1) direction. In each CaB2H6 ribbon, Ca2+ is bonded in a 8-coordinate geometry to two equivalent B3- and six H+0.50+ atoms. Both Ca–B bond lengths are 2.78 Å. There are a spread of Ca–H bond distances ranging from 2.37–2.58 Å. B3- is bonded in a trigonal planar geometry to one Ca2+ and three H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.20–1.23 Å. There are three 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 1-coordinate geometry to two equivalent Ca2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Ca2+ and one B3- atom.

Authors:: The Materials Project

Publication Date:: 2019-01-11

Other Number(s):: mp-1191424

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(BH4)2; B-Ca-H

OSTI Identifier:: 1655317

DOI:: https://doi.org/10.17188/1655317

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                    The Materials Project. Materials Data on Ca(BH4)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1655317.

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                    The Materials Project. Materials Data on Ca(BH4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1655317

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                    The Materials Project. 2019.  
"Materials Data on Ca(BH4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1655317.  https://www.osti.gov/servlets/purl/1655317. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1655317,

  title        = {Materials Data on Ca(BH4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca(BH4)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight hydrogen molecules and two CaB2H6 ribbons oriented in the (0, 0, 1) direction. In each CaB2H6 ribbon, Ca2+ is bonded in a 8-coordinate geometry to two equivalent B3- and six H+0.50+ atoms. Both Ca–B bond lengths are 2.78 Å. There are a spread of Ca–H bond distances ranging from 2.37–2.58 Å. B3- is bonded in a trigonal planar geometry to one Ca2+ and three H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.20–1.23 Å. There are three 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 1-coordinate geometry to two equivalent Ca2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Ca2+ and one B3- atom.},

  doi          = {10.17188/1655317},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1655317

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