Materials Data on BaBPO5 by Materials Project

doi:10.17188/1191413

Title: Materials Data on BaBPO5 by Materials Project

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Abstract

BaBPO5 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.97 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and corners with two equivalent PO4 tetrahedra. There is two shorter (1.45 Å) and two longer (1.53 Å) B–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.60 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two equivalent B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one B3+, and one P5+ atom.

Authors:: The Materials Project

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

Other Number(s):: mp-15840

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; BaBPO5; B-Ba-O-P

OSTI Identifier:: 1191413

DOI:: https://doi.org/10.17188/1191413

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                    The Materials Project. Materials Data on BaBPO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1191413.

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                    The Materials Project. Materials Data on BaBPO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1191413

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                    The Materials Project. 2020.  
"Materials Data on BaBPO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1191413.  https://www.osti.gov/servlets/purl/1191413. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1191413,

  title        = {Materials Data on BaBPO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaBPO5 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.97 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and corners with two equivalent PO4 tetrahedra. There is two shorter (1.45 Å) and two longer (1.53 Å) B–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.60 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two equivalent B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one B3+, and one P5+ atom.},

  doi          = {10.17188/1191413},

  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/10.17188/1191413

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