Materials Data on LaB5BrO11 by Materials Project

doi:10.17188/1666551

Title: Materials Data on LaB5BrO11 by Materials Project

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Abstract

La(BO2)5BrO crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hypobromous acid molecules and one La(BO2)5 framework. In the La(BO2)5 framework, La2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.28–2.76 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.39 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances rangingmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1204863

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; LaB5BrO11; B-Br-La-O

OSTI Identifier:: 1666551

DOI:: https://doi.org/10.17188/1666551

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                    The Materials Project. Materials Data on LaB5BrO11 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1666551.

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                    The Materials Project. Materials Data on LaB5BrO11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1666551

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                    The Materials Project. 2020.  
"Materials Data on LaB5BrO11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1666551.  https://www.osti.gov/servlets/purl/1666551. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1666551,

  title        = {Materials Data on LaB5BrO11 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {La(BO2)5BrO crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hypobromous acid molecules and one La(BO2)5 framework. In the La(BO2)5 framework, La2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.28–2.76 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.39 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.52 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one La2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one La2+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La2+ and two B3+ atoms.},

  doi          = {10.17188/1666551},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1666551

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