Materials Data on CaPdF4 by Materials Project

doi:10.17188/1717153

Title: Materials Data on CaPdF4 by Materials Project

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Abstract

CaPdF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded to six F1- atoms to form distorted CaF6 octahedra that share corners with four equivalent CaF6 octahedra and corners with eight equivalent PdF6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Ca–F bond distances ranging from 2.26–2.35 Å. Pd2+ is bonded to six F1- atoms to form PdF6 octahedra that share corners with four equivalent PdF6 octahedra and corners with eight equivalent CaF6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Pd–F bond distances ranging from 2.19–2.25 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to one Ca2+ and two equivalent Pd2+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Ca2+ and one Pd2+ atom.

Authors:: The Materials Project

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

Other Number(s):: mp-1227095

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; CaPdF4; Ca-F-Pd

OSTI Identifier:: 1717153

DOI:: https://doi.org/10.17188/1717153

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                    The Materials Project. Materials Data on CaPdF4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1717153.

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                    The Materials Project. Materials Data on CaPdF4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1717153

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                    The Materials Project. 2020.  
"Materials Data on CaPdF4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1717153.  https://www.osti.gov/servlets/purl/1717153. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1717153,

  title        = {Materials Data on CaPdF4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaPdF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded to six F1- atoms to form distorted CaF6 octahedra that share corners with four equivalent CaF6 octahedra and corners with eight equivalent PdF6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Ca–F bond distances ranging from 2.26–2.35 Å. Pd2+ is bonded to six F1- atoms to form PdF6 octahedra that share corners with four equivalent PdF6 octahedra and corners with eight equivalent CaF6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Pd–F bond distances ranging from 2.19–2.25 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to one Ca2+ and two equivalent Pd2+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Ca2+ and one Pd2+ atom.},

  doi          = {10.17188/1717153},

  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/10.17188/1717153

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