Materials Data on RbPbBr3 by Materials Project

doi:10.17188/1317361

Title: Materials Data on RbPbBr3 by Materials Project

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Abstract

RbPbBr3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.46–3.85 Å. Pb2+ is bonded to six Br1- atoms to form a mixture of corner and edge-sharing PbBr6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Pb–Br bond distances ranging from 3.04–3.10 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to two equivalent Rb1+ and two equivalent Pb2+ atoms to form distorted BrRb2Pb2 tetrahedra that share corners with four equivalent BrRb2Pb2 tetrahedra, corners with eight equivalent BrRb3Pb2 trigonal bipyramids, and edges with six equivalent BrRb3Pb2 trigonal bipyramids. In the second Br1- site, Br1- is bonded to three equivalent Rb1+ and two equivalent Pb2+ atoms to form distorted BrRb3Pb2 trigonal bipyramids that share corners with four equivalent BrRb2Pb2 tetrahedra, corners with nine equivalent BrRb3Pb2 trigonal bipyramids, edges with three equivalent BrRb2Pb2 tetrahedra, and edges with six equivalent BrRb3Pb2 trigonal bipyramids.

Authors:: The Materials Project

Publication Date:: 2020-07-20

Other Number(s):: mp-998603

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; RbPbBr3; Br-Pb-Rb

OSTI Identifier:: 1317361

DOI:: https://doi.org/10.17188/1317361

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                    The Materials Project. Materials Data on RbPbBr3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1317361.

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                    The Materials Project. Materials Data on RbPbBr3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1317361

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                    The Materials Project. 2020.  
"Materials Data on RbPbBr3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1317361.  https://www.osti.gov/servlets/purl/1317361. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1317361,

  title        = {Materials Data on RbPbBr3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {RbPbBr3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.46–3.85 Å. Pb2+ is bonded to six Br1- atoms to form a mixture of corner and edge-sharing PbBr6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Pb–Br bond distances ranging from 3.04–3.10 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to two equivalent Rb1+ and two equivalent Pb2+ atoms to form distorted BrRb2Pb2 tetrahedra that share corners with four equivalent BrRb2Pb2 tetrahedra, corners with eight equivalent BrRb3Pb2 trigonal bipyramids, and edges with six equivalent BrRb3Pb2 trigonal bipyramids. In the second Br1- site, Br1- is bonded to three equivalent Rb1+ and two equivalent Pb2+ atoms to form distorted BrRb3Pb2 trigonal bipyramids that share corners with four equivalent BrRb2Pb2 tetrahedra, corners with nine equivalent BrRb3Pb2 trigonal bipyramids, edges with three equivalent BrRb2Pb2 tetrahedra, and edges with six equivalent BrRb3Pb2 trigonal bipyramids.},

  doi          = {10.17188/1317361},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1317361

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