Materials Data on Rb2CuF4 by Materials Project

doi:10.17188/1355440

Title: Materials Data on Rb2CuF4 by Materials Project

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Abstract

Rb2CuF4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.87–3.00 Å. Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.98 Å) and four longer (2.12 Å) Cu–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Rb1+ and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing FRb4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the second F1- site, F1- is bonded to five equivalent Rb1+ and one Cu2+ atom to form distorted FRb5Cu octahedra that share corners with seventeen FRb4Cu2 octahedra, edges with eight equivalent FRb5Cu octahedra, and faces with four equivalent FRb4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°.

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-1025177

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; Rb2CuF4; Cu-F-Rb

OSTI Identifier:: 1355440

DOI:: https://doi.org/10.17188/1355440

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                    The Materials Project. Materials Data on Rb2CuF4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1355440.

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                    The Materials Project. Materials Data on Rb2CuF4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1355440

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                    The Materials Project. 2020.  
"Materials Data on Rb2CuF4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1355440.  https://www.osti.gov/servlets/purl/1355440. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1355440,

  title        = {Materials Data on Rb2CuF4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Rb2CuF4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.87–3.00 Å. Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.98 Å) and four longer (2.12 Å) Cu–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Rb1+ and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing FRb4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the second F1- site, F1- is bonded to five equivalent Rb1+ and one Cu2+ atom to form distorted FRb5Cu octahedra that share corners with seventeen FRb4Cu2 octahedra, edges with eight equivalent FRb5Cu octahedra, and faces with four equivalent FRb4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°.},

  doi          = {10.17188/1355440},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1355440

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