Materials Data on As2Pb3O8 by Materials Project

doi:10.17188/1262511

Title: Materials Data on As2Pb3O8 by Materials Project

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Abstract

Pb3(AsO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent AsO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.65–2.78 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–2.76 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent PbO8 hexagonal bipyramids and an edgeedge with one PbO8 hexagonal bipyramid. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one As5+ atom. In the fourth O2- site,more »« less

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mp-505368

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; As2Pb3O8; As-O-Pb

OSTI Identifier:: 1262511

DOI:: https://doi.org/10.17188/1262511

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                    The Materials Project. Materials Data on As2Pb3O8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1262511.

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                    The Materials Project. Materials Data on As2Pb3O8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1262511

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                    The Materials Project. 2020.  
"Materials Data on As2Pb3O8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1262511.  https://www.osti.gov/servlets/purl/1262511. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1262511,

  title        = {Materials Data on As2Pb3O8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pb3(AsO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent AsO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.65–2.78 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–2.76 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent PbO8 hexagonal bipyramids and an edgeedge with one PbO8 hexagonal bipyramid. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one As5+ atom.},

  doi          = {10.17188/1262511},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1262511

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