Materials Data on Ca(BH)2 by Materials Project

doi:10.17188/1680570

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

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Abstract

CaB2H2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is one-dimensional and consists of four CaB2H2 ribbons oriented in the (1, 0, 0) direction. Ca2+ is bonded in a 4-coordinate geometry to four H1- atoms. There are two shorter (2.21 Å) and two longer (2.24 Å) Ca–H bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to one H1- atom. The B–H bond length is 1.25 Å. In the second B site, B is bonded in a distorted single-bond geometry to one H1- atom. The B–H bond length is 1.26 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one B atom. In the second H1- site, H1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one B atom.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1078932

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(BH)2; B-Ca-H

OSTI Identifier:: 1680570

DOI:: https://doi.org/10.17188/1680570

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                    The Materials Project. Materials Data on Ca(BH)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1680570.

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                    The Materials Project. Materials Data on Ca(BH)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1680570

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                    The Materials Project. 2020.  
"Materials Data on Ca(BH)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1680570.  https://www.osti.gov/servlets/purl/1680570. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1680570,

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

  author       = {The Materials Project},

  abstractNote = {CaB2H2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is one-dimensional and consists of four CaB2H2 ribbons oriented in the (1, 0, 0) direction. Ca2+ is bonded in a 4-coordinate geometry to four H1- atoms. There are two shorter (2.21 Å) and two longer (2.24 Å) Ca–H bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to one H1- atom. The B–H bond length is 1.25 Å. In the second B site, B is bonded in a distorted single-bond geometry to one H1- atom. The B–H bond length is 1.26 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one B atom. In the second H1- site, H1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one B atom.},

  doi          = {10.17188/1680570},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1680570

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