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Title: Materials Data on CaPdF4 by Materials Project

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:
Publication Date:
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

Citation Formats

The Materials Project. Materials Data on CaPdF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1717153.
The Materials Project. Materials Data on CaPdF4 by Materials Project. United States. doi:https://doi.org/10.17188/1717153
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
@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 = {2020},
month = {5}
}