Materials Data on Rb2CuCl4 by Materials Project

doi:10.17188/1314616

Title: Materials Data on Rb2CuCl4 by Materials Project

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Abstract

Rb2CuCl4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a distorted q6 geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.34–3.50 Å. Cu2+ is bonded to six Cl1- atoms to form corner-sharing CuCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.43 Å) and four longer (2.47 Å) Cu–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Rb1+ and two equivalent Cu2+ atoms to form a mixture of distorted edge, corner, and face-sharing ClRb4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the second Cl1- site, Cl1- is bonded to five equivalent Rb1+ and one Cu2+ atom to form distorted ClRb5Cu octahedra that share corners with seventeen ClRb4Cu2 octahedra, edges with eight equivalent ClRb5Cu octahedra, and faces with four equivalent ClRb4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°.

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-974690

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; Rb2CuCl4; Cl-Cu-Rb

OSTI Identifier:: 1314616

DOI:: https://doi.org/10.17188/1314616

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                    The Materials Project. Materials Data on Rb2CuCl4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1314616.

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                    The Materials Project. Materials Data on Rb2CuCl4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1314616

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                    The Materials Project. 2020.  
"Materials Data on Rb2CuCl4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1314616.  https://www.osti.gov/servlets/purl/1314616. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1314616,

  title        = {Materials Data on Rb2CuCl4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Rb2CuCl4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a distorted q6 geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.34–3.50 Å. Cu2+ is bonded to six Cl1- atoms to form corner-sharing CuCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.43 Å) and four longer (2.47 Å) Cu–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Rb1+ and two equivalent Cu2+ atoms to form a mixture of distorted edge, corner, and face-sharing ClRb4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the second Cl1- site, Cl1- is bonded to five equivalent Rb1+ and one Cu2+ atom to form distorted ClRb5Cu octahedra that share corners with seventeen ClRb4Cu2 octahedra, edges with eight equivalent ClRb5Cu octahedra, and faces with four equivalent ClRb4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°.},

  doi          = {10.17188/1314616},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1314616

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