Materials Data on As3Pb5ClO9 by Materials Project

doi:10.17188/1263067

Title: Materials Data on As3Pb5ClO9 by Materials Project

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Abstract

Pb5As3O9Cl 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 6-coordinate geometry to six O2- atoms. There are three shorter (2.43 Å) and three longer (2.90 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.49–2.65 Å. Both Pb–Cl bond lengths are 3.18 Å. As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.78 Å) and one longer (1.85 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Pb2+ and one As3+ atom to form distorted OAsPb3 tetrahedra that share corners with two equivalent ClPb6 octahedra and edges with two equivalent OAsPb3 tetrahedra. The corner-sharing octahedral tilt angles are 37°. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one As3+ atom. Cl1- is bonded to six equivalent Pb2+ atoms to form ClPb6 octahedra that share corners with six equivalent OAsPb3more »« less

Authors:: The Materials Project

Publication Date:: 2017-05-10

Other Number(s):: mp-510724

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; As3Pb5ClO9; As-Cl-O-Pb

OSTI Identifier:: 1263067

DOI:: https://doi.org/10.17188/1263067

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                    The Materials Project. Materials Data on As3Pb5ClO9 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1263067.

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                    The Materials Project. Materials Data on As3Pb5ClO9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1263067

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                    The Materials Project. 2017.  
"Materials Data on As3Pb5ClO9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1263067.  https://www.osti.gov/servlets/purl/1263067. Pub date:Wed May 10 00:00:00 EDT 2017

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@article{osti_1263067,

  title        = {Materials Data on As3Pb5ClO9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pb5As3O9Cl 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 6-coordinate geometry to six O2- atoms. There are three shorter (2.43 Å) and three longer (2.90 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.49–2.65 Å. Both Pb–Cl bond lengths are 3.18 Å. As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.78 Å) and one longer (1.85 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Pb2+ and one As3+ atom to form distorted OAsPb3 tetrahedra that share corners with two equivalent ClPb6 octahedra and edges with two equivalent OAsPb3 tetrahedra. The corner-sharing octahedral tilt angles are 37°. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one As3+ atom. Cl1- is bonded to six equivalent Pb2+ atoms to form ClPb6 octahedra that share corners with six equivalent OAsPb3 tetrahedra and faces with two equivalent ClPb6 octahedra.},

  doi          = {10.17188/1263067},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1263067

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