Materials Data on Rb3Bi2I9 by Materials Project

doi:10.17188/1732290

Title: Materials Data on Rb3Bi2I9 by Materials Project

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Abstract

Rb3Bi2I9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.79–4.23 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.76–4.21 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.80–4.13 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six I1- atoms to form corner-sharing BiI6 octahedra. The corner-sharing octahedra tilt angles range from 28–33°. There are a spread of Bi–I bond distances ranging from 2.99–3.29 Å. In the second Bi3+ site, Bi3+ is bonded to six I1- atoms to form corner-sharing BiI6 octahedra. The corner-sharing octahedra tilt angles range from 28–31°. There are a spread of Bi–I bond distances ranging from 2.98–3.31 Å. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonalmore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-1194786

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; Rb3Bi2I9; Bi-I-Rb

OSTI Identifier:: 1732290

DOI:: https://doi.org/10.17188/1732290

Citation Formats


                    The Materials Project. Materials Data on Rb3Bi2I9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1732290.

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                    The Materials Project. Materials Data on Rb3Bi2I9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1732290

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                    The Materials Project. 2020.  
"Materials Data on Rb3Bi2I9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1732290.  https://www.osti.gov/servlets/purl/1732290. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1732290,

  title        = {Materials Data on Rb3Bi2I9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Rb3Bi2I9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.79–4.23 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.76–4.21 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.80–4.13 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six I1- atoms to form corner-sharing BiI6 octahedra. The corner-sharing octahedra tilt angles range from 28–33°. There are a spread of Bi–I bond distances ranging from 2.99–3.29 Å. In the second Bi3+ site, Bi3+ is bonded to six I1- atoms to form corner-sharing BiI6 octahedra. The corner-sharing octahedra tilt angles range from 28–31°. There are a spread of Bi–I bond distances ranging from 2.98–3.31 Å. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Rb1+ and one Bi3+ atom. In the second I1- site, I1- is bonded to three Rb1+ and two equivalent Bi3+ atoms to form distorted IRb3Bi2 trigonal bipyramids that share corners with two equivalent IRb3Bi2 square pyramids, corners with two equivalent IRb2Bi2 tetrahedra, an edgeedge with one IRb2Bi2 tetrahedra, and edges with two equivalent IRb3Bi2 trigonal bipyramids. In the third I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Rb1+ and one Bi3+ atom. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the fifth I1- site, I1- is bonded to three Rb1+ and two equivalent Bi3+ atoms to form distorted IRb3Bi2 square pyramids that share a cornercorner with one IRb2Bi2 tetrahedra, corners with two equivalent IRb3Bi2 trigonal bipyramids, edges with two equivalent IRb3Bi2 square pyramids, and edges with two equivalent IRb2Bi2 tetrahedra. In the sixth I1- site, I1- is bonded to two Rb1+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing IRb2Bi2 tetrahedra. In the seventh I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the eighth I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the ninth I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom.},

  doi          = {10.17188/1732290},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1732290

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