Materials Data on RbCuCl3 by Materials Project

doi:10.17188/1747560

Title: Materials Data on RbCuCl3 by Materials Project

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Abstract

RbCuCl3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with eight equivalent CuCl6 octahedra. There are eight shorter (3.54 Å) and four longer (3.67 Å) Rb–Cl bond lengths. Cu2+ is bonded to six Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–Cl bond distances ranging from 2.23–2.96 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent Rb1+ and two equivalent Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Cu2+ atoms.

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1232302

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; RbCuCl3; Cl-Cu-Rb

OSTI Identifier:: 1747560

DOI:: https://doi.org/10.17188/1747560

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                    The Materials Project. Materials Data on RbCuCl3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1747560.

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                    The Materials Project. Materials Data on RbCuCl3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1747560

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                    The Materials Project. 2020.  
"Materials Data on RbCuCl3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1747560.  https://www.osti.gov/servlets/purl/1747560. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1747560,

  title        = {Materials Data on RbCuCl3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {RbCuCl3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with eight equivalent CuCl6 octahedra. There are eight shorter (3.54 Å) and four longer (3.67 Å) Rb–Cl bond lengths. Cu2+ is bonded to six Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–Cl bond distances ranging from 2.23–2.96 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent Rb1+ and two equivalent Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Cu2+ atoms.},

  doi          = {10.17188/1747560},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1747560

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