Materials Data on RbSbCl6 by Materials Project

doi:10.17188/1687690

Title: Materials Data on RbSbCl6 by Materials Project

Abstract

RbSbCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with four equivalent RbCl12 cuboctahedra, corners with two equivalent SbCl6 octahedra, edges with four equivalent RbCl12 cuboctahedra, edges with two equivalent SbCl6 octahedra, and faces with two equivalent SbCl6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Rb–Cl bond distances ranging from 3.70–3.85 Å. Sb5+ is bonded to six Cl1- atoms to form SbCl6 octahedra that share corners with two equivalent RbCl12 cuboctahedra, edges with two equivalent RbCl12 cuboctahedra, and faces with two equivalent RbCl12 cuboctahedra. There are two shorter (2.41 Å) and four longer (2.42 Å) Sb–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Sb5+ atom.

Publication Date:: 2020-05-03

Other Number(s):: mp-1209179

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; RbSbCl6; Cl-Rb-Sb

OSTI Identifier:: 1687690

DOI:: https://doi.org/10.17188/1687690

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                    The Materials Project. Materials Data on RbSbCl6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1687690.

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                    The Materials Project. Materials Data on RbSbCl6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1687690

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                    The Materials Project. 2020.  
"Materials Data on RbSbCl6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1687690.  https://www.osti.gov/servlets/purl/1687690. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1687690,

  title        = {Materials Data on RbSbCl6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {RbSbCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with four equivalent RbCl12 cuboctahedra, corners with two equivalent SbCl6 octahedra, edges with four equivalent RbCl12 cuboctahedra, edges with two equivalent SbCl6 octahedra, and faces with two equivalent SbCl6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Rb–Cl bond distances ranging from 3.70–3.85 Å. Sb5+ is bonded to six Cl1- atoms to form SbCl6 octahedra that share corners with two equivalent RbCl12 cuboctahedra, edges with two equivalent RbCl12 cuboctahedra, and faces with two equivalent RbCl12 cuboctahedra. There are two shorter (2.41 Å) and four longer (2.42 Å) Sb–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Sb5+ atom.},

  doi          = {10.17188/1687690},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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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)