Materials Data on Ba(BSe3)2 by Materials Project

doi:10.17188/1275927

Title: Materials Data on Ba(BSe3)2 by Materials Project

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Abstract

Ba(BSe3)2 crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of four barium molecules and four BSe3 clusters. In each BSe3 cluster, B3- is bonded to four Se+0.67+ atoms to form edge-sharing BSe4 tetrahedra. There are two shorter (2.05 Å) and two longer (2.09 Å) B–Se bond lengths. There are two inequivalent Se+0.67+ sites. In the first Se+0.67+ site, Se+0.67+ is bonded in a distorted L-shaped geometry to two equivalent B3- atoms. In the second Se+0.67+ site, Se+0.67+ is bonded in a single-bond geometry to one B3- atom.

Authors:: The Materials Project

Publication Date:: Fri Jul 17 00:00:00 EDT 2020

Other Number(s):: mp-570823

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; Ba(BSe3)2; B-Ba-Se

OSTI Identifier:: 1275927

DOI:: https://doi.org/10.17188/1275927

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                    The Materials Project. Materials Data on Ba(BSe3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1275927.

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                    The Materials Project. Materials Data on Ba(BSe3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1275927

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                    The Materials Project. 2020.  
"Materials Data on Ba(BSe3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1275927.  https://www.osti.gov/servlets/purl/1275927. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1275927,

  title        = {Materials Data on Ba(BSe3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba(BSe3)2 crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of four barium molecules and four BSe3 clusters. In each BSe3 cluster, B3- is bonded to four Se+0.67+ atoms to form edge-sharing BSe4 tetrahedra. There are two shorter (2.05 Å) and two longer (2.09 Å) B–Se bond lengths. There are two inequivalent Se+0.67+ sites. In the first Se+0.67+ site, Se+0.67+ is bonded in a distorted L-shaped geometry to two equivalent B3- atoms. In the second Se+0.67+ site, Se+0.67+ is bonded in a single-bond geometry to one B3- atom.},

  doi          = {10.17188/1275927},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 17 00:00:00 EDT 2020},

  month        = {Fri Jul 17 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1275927

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