Materials Data on RbPbF3 by Materials Project

doi:10.17188/1277444

Title: Materials Data on RbPbF3 by Materials Project

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Abstract

RbPbF3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two RbPbF3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Rb–F bond distances ranging from 2.78–3.01 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Rb–F bond distances ranging from 2.77–3.03 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to five F1- atoms to form distorted corner-sharing PbF5 square pyramids. There are a spread of Pb–F bond distances ranging from 2.20–2.54 Å. In the second Pb2+ site, Pb2+ is bonded to five F1- atoms to form corner-sharing PbF5 square pyramids. There are a spread of Pb–F bond distances ranging from 2.19–2.54 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+ and one Pb2+ atom. In the second F1- site, F1- is bonded in a see-saw-like geometry to two equivalent Rb1+ and two equivalent Pb2+ atoms.more »« less

Authors:: The Materials Project

Publication Date:: Sat Jul 18 00:00:00 EDT 2020

Other Number(s):: mp-605350

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; RbPbF3; F-Pb-Rb

OSTI Identifier:: 1277444

DOI:: https://doi.org/10.17188/1277444

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                    The Materials Project. Materials Data on RbPbF3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1277444.

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                    The Materials Project. Materials Data on RbPbF3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1277444

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                    The Materials Project. 2020.  
"Materials Data on RbPbF3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1277444.  https://www.osti.gov/servlets/purl/1277444. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1277444,

  title        = {Materials Data on RbPbF3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {RbPbF3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two RbPbF3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Rb–F bond distances ranging from 2.78–3.01 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Rb–F bond distances ranging from 2.77–3.03 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to five F1- atoms to form distorted corner-sharing PbF5 square pyramids. There are a spread of Pb–F bond distances ranging from 2.20–2.54 Å. In the second Pb2+ site, Pb2+ is bonded to five F1- atoms to form corner-sharing PbF5 square pyramids. There are a spread of Pb–F bond distances ranging from 2.19–2.54 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+ and one Pb2+ atom. In the second F1- site, F1- is bonded in a see-saw-like geometry to two equivalent Rb1+ and two equivalent Pb2+ atoms. In the third F1- site, F1- is bonded in a distorted see-saw-like geometry to two equivalent Rb1+ and two equivalent Pb2+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and one Pb2+ atom. In the fifth F1- site, F1- is bonded in a see-saw-like geometry to two equivalent Rb1+ and two equivalent Pb2+ atoms. In the sixth F1- site, F1- is bonded in a distorted see-saw-like geometry to two equivalent Rb1+ and two equivalent Pb2+ atoms.},

  doi          = {10.17188/1277444},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 00:00:00 EDT 2020},

  month        = {Sat Jul 18 00:00:00 EDT 2020}

}

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Materials Data on RbPbF3 by Materials Project

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RbPbF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, and faces with eight equivalent PbF6 octahedra. All Rb–F bond lengths are 3.44 Å. Pb2+ is bonded to six equivalent F1- atoms to form PbF6 octahedra that share corners with six equivalent PbF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pb–F bond lengths are 2.43 Å. F1- ismore »« less
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RbPbF3 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Rb–F bond distances ranging from 2.84–3.06 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Rb–F bond distances ranging from 2.83–3.02 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six F1- atoms to form corner-sharing PbF6more »« less
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RbPbF3 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Rb1+ is bonded to five F1- atoms to form distorted RbF5 trigonal bipyramids that share corners with eight equivalent PbF5 square pyramids and corners with four equivalent RbF5 trigonal bipyramids. There are a spread of Rb–F bond distances ranging from 2.64–3.01 Å. Pb2+ is bonded to five F1- atoms to form distorted PbF5 square pyramids that share corners with eight equivalent RbF5 trigonal bipyramids and edges with two equivalent PbF5 square pyramids. There are a spread of Pb–F bond distances ranging from 2.20–2.52 Å. There are three inequivalentmore »« less
Materials Data on RbPbF3 by Materials Project

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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on RbPbF3 by Materials Project

Dataset The Materials Project

RbPbF3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two RbPbF3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.78–3.50 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.78–3.52 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ ismore »« less

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