Materials Data on Rb3PbCl5 by Materials Project

doi:10.17188/1204317

Title: Materials Data on Rb3PbCl5 by Materials Project

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Abstract

Rb3PbCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to seven Cl1- atoms to form a mixture of distorted edge and corner-sharing RbCl7 pentagonal bipyramids. There are a spread of Rb–Cl bond distances ranging from 3.26–3.66 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.29–3.50 Å. Pb2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.73–3.48 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Pb2+ atoms. In the second Cl1- site, Cl1- is bonded to five Rb1+ and one Pb2+ atom to form a mixture of distorted edge, corner, and face-sharing ClRb5Pb octahedra. The corner-sharing octahedra tilt angles range from 37–38°. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Pb2+ atom.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-29883

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; Rb3PbCl5; Cl-Pb-Rb

OSTI Identifier:: 1204317

DOI:: https://doi.org/10.17188/1204317

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                    The Materials Project. Materials Data on Rb3PbCl5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1204317.

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                    The Materials Project. Materials Data on Rb3PbCl5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1204317

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                    The Materials Project. 2020.  
"Materials Data on Rb3PbCl5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1204317.  https://www.osti.gov/servlets/purl/1204317. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1204317,

  title        = {Materials Data on Rb3PbCl5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Rb3PbCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to seven Cl1- atoms to form a mixture of distorted edge and corner-sharing RbCl7 pentagonal bipyramids. There are a spread of Rb–Cl bond distances ranging from 3.26–3.66 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.29–3.50 Å. Pb2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.73–3.48 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Pb2+ atoms. In the second Cl1- site, Cl1- is bonded to five Rb1+ and one Pb2+ atom to form a mixture of distorted edge, corner, and face-sharing ClRb5Pb octahedra. The corner-sharing octahedra tilt angles range from 37–38°. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Pb2+ atom.},

  doi          = {10.17188/1204317},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1204317

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