Materials Data on RbSnIO6 by Materials Project

doi:10.17188/1267791

Title: Materials Data on RbSnIO6 by Materials Project

Abstract

RbSnO6I crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. Rb is bonded to six equivalent O atoms to form distorted RbO6 pentagonal pyramids that share corners with six equivalent SnO6 octahedra and corners with six equivalent IO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. All Rb–O bond lengths are 2.93 Å. Sn is bonded to six equivalent O atoms to form SnO6 octahedra that share corners with six equivalent RbO6 pentagonal pyramids and edges with three equivalent IO6 octahedra. All Sn–O bond lengths are 2.11 Å. O is bonded in a distorted trigonal planar geometry to one Rb, one Sn, and one I atom. The O–I bond length is 1.92 Å. I is bonded to six equivalent O atoms to form IO6 octahedra that share corners with six equivalent RbO6 pentagonal pyramids and edges with three equivalent SnO6 octahedra.

Publication Date:: 2020-07-14

Other Number(s):: mp-554199

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; RbSnIO6; I-O-Rb-Sn

OSTI Identifier:: 1267791

DOI:: 10.17188/1267791

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                    The Materials Project. Materials Data on RbSnIO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1267791.

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                    The Materials Project. Materials Data on RbSnIO6 by Materials Project.  United States.  doi:10.17188/1267791.

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                    The Materials Project. 2020.  
"Materials Data on RbSnIO6 by Materials Project".  United States.  doi:10.17188/1267791.  https://www.osti.gov/servlets/purl/1267791. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1267791,

  title        = {Materials Data on RbSnIO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {RbSnO6I crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. Rb is bonded to six equivalent O atoms to form distorted RbO6 pentagonal pyramids that share corners with six equivalent SnO6 octahedra and corners with six equivalent IO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. All Rb–O bond lengths are 2.93 Å. Sn is bonded to six equivalent O atoms to form SnO6 octahedra that share corners with six equivalent RbO6 pentagonal pyramids and edges with three equivalent IO6 octahedra. All Sn–O bond lengths are 2.11 Å. O is bonded in a distorted trigonal planar geometry to one Rb, one Sn, and one I atom. The O–I bond length is 1.92 Å. I is bonded to six equivalent O atoms to form IO6 octahedra that share corners with six equivalent RbO6 pentagonal pyramids and edges with three equivalent SnO6 octahedra.},

  doi          = {10.17188/1267791},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)