Materials Data on CuPdF6 by Materials Project

doi:10.17188/1684304

Title: Materials Data on CuPdF6 by Materials Project

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Abstract

PdCuF6 is Upper Bainite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Pd4+ is bonded to six F1- atoms to form PdF6 octahedra that share corners with six CuF6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Pd–F bond distances ranging from 1.95–2.00 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent PdF6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Cu–F bond distances ranging from 1.92–2.10 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent PdF6 octahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Cu–F bond distances ranging from 1.92–2.10 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Pd4+ and one Cu2+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pd4+ and one Cu2+ atom. Inmore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1213075

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; CuPdF6; Cu-F-Pd

OSTI Identifier:: 1684304

DOI:: https://doi.org/10.17188/1684304

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                    The Materials Project. Materials Data on CuPdF6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1684304.

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                    The Materials Project. Materials Data on CuPdF6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1684304

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                    The Materials Project. 2020.  
"Materials Data on CuPdF6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1684304.  https://www.osti.gov/servlets/purl/1684304. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1684304,

  title        = {Materials Data on CuPdF6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {PdCuF6 is Upper Bainite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Pd4+ is bonded to six F1- atoms to form PdF6 octahedra that share corners with six CuF6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Pd–F bond distances ranging from 1.95–2.00 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent PdF6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Cu–F bond distances ranging from 1.92–2.10 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent PdF6 octahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Cu–F bond distances ranging from 1.92–2.10 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Pd4+ and one Cu2+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pd4+ and one Cu2+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pd4+ and one Cu2+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Pd4+ and one Cu2+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pd4+ and one Cu2+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Pd4+ and one Cu2+ atom.},

  doi          = {10.17188/1684304},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1684304

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