Materials Data on As3Pb5BrO12 by Materials Project

doi:10.17188/1724684

Title: Materials Data on As3Pb5BrO12 by Materials Project

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Abstract

Pb5As3O12Br crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- and two equivalent Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.42–2.66 Å. Both Pb–Br bond lengths are 3.28 Å. 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 2.60–3.01 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent BrPb6O6 cuboctahedra. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+, one As5+, and one Br1- atom. The O–Br bond length is 3.44 Å. Br1- is bonded to six equivalent Pb2+ and sixmore »« less

Authors:: The Materials Project

Publication Date:: Fri May 01 00:00:00 EDT 2020

Other Number(s):: mp-1214749

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; As3Pb5BrO12; As-Br-O-Pb

OSTI Identifier:: 1724684

DOI:: https://doi.org/10.17188/1724684

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                    The Materials Project. Materials Data on As3Pb5BrO12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1724684.

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                    The Materials Project. Materials Data on As3Pb5BrO12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1724684

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                    The Materials Project. 2020.  
"Materials Data on As3Pb5BrO12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1724684.  https://www.osti.gov/servlets/purl/1724684. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1724684,

  title        = {Materials Data on As3Pb5BrO12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pb5As3O12Br crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- and two equivalent Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.42–2.66 Å. Both Pb–Br bond lengths are 3.28 Å. 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 2.60–3.01 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent BrPb6O6 cuboctahedra. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+, one As5+, and one Br1- atom. The O–Br bond length is 3.44 Å. Br1- is bonded to six equivalent Pb2+ and six equivalent O2- atoms to form distorted BrPb6O6 cuboctahedra that share corners with six equivalent AsO4 tetrahedra and faces with two equivalent BrPb6O6 cuboctahedra.},

  doi          = {10.17188/1724684},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 01 00:00:00 EDT 2020},

  month        = {Fri May 01 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1724684

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