Materials Data on RbTaCl6 by Materials Project

doi:10.17188/1667233

Title: Materials Data on RbTaCl6 by Materials Project

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Abstract

RbTaCl6 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 TaCl6 octahedra, edges with four equivalent RbCl12 cuboctahedra, edges with two equivalent TaCl6 octahedra, and faces with two equivalent TaCl6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Rb–Cl bond distances ranging from 3.68–3.79 Å. Ta5+ is bonded to six Cl1- atoms to form TaCl6 octahedra that share corners with two equivalent RbCl12 cuboctahedra, edges with two equivalent RbCl12 cuboctahedra, and faces with two equivalent RbCl12 cuboctahedra. There are four shorter (2.37 Å) and two longer (2.38 Å) Ta–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 Ta5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Ta5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to two equivalent Rb1+ and one Ta5+ atom.

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1209080

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; RbTaCl6; Cl-Rb-Ta

OSTI Identifier:: 1667233

DOI:: https://doi.org/10.17188/1667233

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                    The Materials Project. Materials Data on RbTaCl6 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1667233.

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                    The Materials Project. Materials Data on RbTaCl6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1667233

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                    The Materials Project. 2019.  
"Materials Data on RbTaCl6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1667233.  https://www.osti.gov/servlets/purl/1667233. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1667233,

  title        = {Materials Data on RbTaCl6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {RbTaCl6 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 TaCl6 octahedra, edges with four equivalent RbCl12 cuboctahedra, edges with two equivalent TaCl6 octahedra, and faces with two equivalent TaCl6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Rb–Cl bond distances ranging from 3.68–3.79 Å. Ta5+ is bonded to six Cl1- atoms to form TaCl6 octahedra that share corners with two equivalent RbCl12 cuboctahedra, edges with two equivalent RbCl12 cuboctahedra, and faces with two equivalent RbCl12 cuboctahedra. There are four shorter (2.37 Å) and two longer (2.38 Å) Ta–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 Ta5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Ta5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to two equivalent Rb1+ and one Ta5+ atom.},

  doi          = {10.17188/1667233},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1667233

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