Materials Data on CaB2H3 by Materials Project

doi:10.17188/1662617

Title: Materials Data on CaB2H3 by Materials Project

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Abstract

CaB2H3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two CaB2H3 sheets oriented in the (0, 0, 1) direction. Ca is bonded in a 5-coordinate geometry to six H atoms. There are a spread of Ca–H bond distances ranging from 2.11–2.55 Å. There are two inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.23 Å. In the second B site, B is bonded in a water-like geometry to two H atoms. There is one shorter (1.23 Å) and one longer (1.25 Å) B–H bond length. There are three inequivalent H sites. In the first H site, H is bonded in a 1-coordinate geometry to two equivalent Ca and one B atom. In the second H site, H is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca and one B atom. In the third H site, H is bonded in a 3-coordinate geometry to two equivalent Ca and one B atom.

Authors:: The Materials Project

Publication Date:: 2019-01-11

Other Number(s):: mp-1191384

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:: 1662617

DOI:: https://doi.org/10.17188/1662617

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                    The Materials Project. Materials Data on CaB2H3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1662617.

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                    The Materials Project. Materials Data on CaB2H3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1662617

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                    The Materials Project. 2019.  
"Materials Data on CaB2H3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1662617.  https://www.osti.gov/servlets/purl/1662617. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1662617,

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

  author       = {The Materials Project},

  abstractNote = {CaB2H3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two CaB2H3 sheets oriented in the (0, 0, 1) direction. Ca is bonded in a 5-coordinate geometry to six H atoms. There are a spread of Ca–H bond distances ranging from 2.11–2.55 Å. There are two inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.23 Å. In the second B site, B is bonded in a water-like geometry to two H atoms. There is one shorter (1.23 Å) and one longer (1.25 Å) B–H bond length. There are three inequivalent H sites. In the first H site, H is bonded in a 1-coordinate geometry to two equivalent Ca and one B atom. In the second H site, H is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca and one B atom. In the third H site, H is bonded in a 3-coordinate geometry to two equivalent Ca and one B atom.},

  doi          = {10.17188/1662617},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1662617

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