Materials Data on P3Pb5BrO12 by Materials Project

doi:10.17188/1753839

Title: Materials Data on P3Pb5BrO12 by Materials Project

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Abstract

Pb5(PO4)3Br crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to six O2- and two equivalent Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.39–3.18 Å. There are one shorter (3.18 Å) and one longer (3.26 Å) Pb–Br bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.66–2.91 Å. In the third Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.66–2.91 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BrPb6O6 cuboctahedra. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+, one P5+, and one Br1- atom. Themore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1220062

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; P3Pb5BrO12; Br-O-P-Pb

OSTI Identifier:: 1753839

DOI:: https://doi.org/10.17188/1753839

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                    The Materials Project. Materials Data on P3Pb5BrO12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1753839.

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                    The Materials Project. Materials Data on P3Pb5BrO12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1753839

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                    The Materials Project. 2020.  
"Materials Data on P3Pb5BrO12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1753839.  https://www.osti.gov/servlets/purl/1753839. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1753839,

  title        = {Materials Data on P3Pb5BrO12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pb5(PO4)3Br crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to six O2- and two equivalent Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.39–3.18 Å. There are one shorter (3.18 Å) and one longer (3.26 Å) Pb–Br bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.66–2.91 Å. In the third Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.66–2.91 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BrPb6O6 cuboctahedra. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+, one P5+, and one Br1- atom. The O–Br bond length is 3.40 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+, one P5+, and one Br1- atom. The O–Br bond length is 3.38 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. Br1- is bonded to six equivalent Pb2+ and six O2- atoms to form distorted BrPb6O6 cuboctahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent BrPb6O6 cuboctahedra.},

  doi          = {10.17188/1753839},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1753839

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