Materials Data on CaB4(H10N)2 by Materials Project

doi:10.17188/1738971

Title: Materials Data on CaB4(H10N)2 by Materials Project

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Abstract

CaB4(NH10)2 crystallizes in the orthorhombic Aea2 space group. The structure is two-dimensional and consists of two CaB4(NH10)2 sheets oriented in the (0, 1, 0) direction. Ca2+ is bonded to twelve H+0.80+ atoms to form distorted CaH12 cuboctahedra that share edges with six BH4 tetrahedra. There are a spread of Ca–H bond distances ranging from 2.45–2.55 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded to one N3- and three H+0.80+ atoms to form BH3N tetrahedra that share an edgeedge with one CaH12 cuboctahedra. The B–N bond length is 1.60 Å. There is two shorter (1.22 Å) and one longer (1.23 Å) B–H bond length. In the second B3- site, B3- is bonded to four H+0.80+ atoms to form BH4 tetrahedra that share edges with two equivalent CaH12 cuboctahedra. All B–H bond lengths are 1.23 Å. N3- is bonded in a tetrahedral geometry to one B3- and three H+0.80+ atoms. All N–H bond lengths are 1.03 Å. There are ten inequivalent H+0.80+ sites. In the first H+0.80+ site, H+0.80+ is bonded in a distorted single-bond geometry to one Ca2+ and one B3- atom. In the second H+0.80+ site, H+0.80+ is bonded in a single-bond geometrymore »« less

Publication Date:: 2020-04-30

Other Number(s):: mp-1201177

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; B-Ca-H-N; CaB4(H10N)2; crystal structure

OSTI Identifier:: 1738971

DOI:: https://doi.org/10.17188/1738971

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                    Materials Data on CaB4(H10N)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1738971.

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                    Materials Data on CaB4(H10N)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1738971

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                    2020.  
"Materials Data on CaB4(H10N)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1738971.  https://www.osti.gov/servlets/purl/1738971. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1738971,

  title        = {Materials Data on CaB4(H10N)2 by Materials Project},

  
  abstractNote = {CaB4(NH10)2 crystallizes in the orthorhombic Aea2 space group. The structure is two-dimensional and consists of two CaB4(NH10)2 sheets oriented in the (0, 1, 0) direction. Ca2+ is bonded to twelve H+0.80+ atoms to form distorted CaH12 cuboctahedra that share edges with six BH4 tetrahedra. There are a spread of Ca–H bond distances ranging from 2.45–2.55 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded to one N3- and three H+0.80+ atoms to form BH3N tetrahedra that share an edgeedge with one CaH12 cuboctahedra. The B–N bond length is 1.60 Å. There is two shorter (1.22 Å) and one longer (1.23 Å) B–H bond length. In the second B3- site, B3- is bonded to four H+0.80+ atoms to form BH4 tetrahedra that share edges with two equivalent CaH12 cuboctahedra. All B–H bond lengths are 1.23 Å. N3- is bonded in a tetrahedral geometry to one B3- and three H+0.80+ atoms. All N–H bond lengths are 1.03 Å. There are ten inequivalent H+0.80+ sites. In the first H+0.80+ site, H+0.80+ is bonded in a distorted single-bond geometry to one Ca2+ and one B3- atom. In the second H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one Ca2+ and one B3- atom. In the third H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one B3- atom. In the fourth H+0.80+ site, H+0.80+ is bonded in a distorted single-bond geometry to one Ca2+ and one B3- atom. In the fifth H+0.80+ site, H+0.80+ is bonded in a distorted single-bond geometry to one Ca2+ and one B3- atom. In the sixth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one Ca2+ and one B3- atom. In the seventh H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the eighth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one Ca2+ and one B3- atom. In the ninth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the tenth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom.},

  doi          = {10.17188/1738971},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1738971

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