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Title: Materials Data on CsAlPdF6 by Materials Project

Abstract

CsPdAlF6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.02–3.64 Å. Pd2+ is bonded to six F1- atoms to form PdF6 octahedra that share corners with two equivalent PdF6 octahedra and corners with four equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are two shorter (2.18 Å) and four longer (2.23 Å) Pd–F bond lengths. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent AlF6 octahedra and corners with four equivalent PdF6 octahedra. The corner-sharing octahedra tilt angles range from 16–48°. There is four shorter (1.82 Å) and two longer (1.84 Å) Al–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Pd2+, and one Al3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Pd2+, and one Al3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent Cs1+ andmore » two equivalent Pd2+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to one Cs1+ and two equivalent Al3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-17033
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; CsAlPdF6; Al-Cs-F-Pd
OSTI Identifier:
1192298
DOI:
https://doi.org/10.17188/1192298

Citation Formats

The Materials Project. Materials Data on CsAlPdF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192298.
The Materials Project. Materials Data on CsAlPdF6 by Materials Project. United States. doi:https://doi.org/10.17188/1192298
The Materials Project. 2020. "Materials Data on CsAlPdF6 by Materials Project". United States. doi:https://doi.org/10.17188/1192298. https://www.osti.gov/servlets/purl/1192298. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1192298,
title = {Materials Data on CsAlPdF6 by Materials Project},
author = {The Materials Project},
abstractNote = {CsPdAlF6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.02–3.64 Å. Pd2+ is bonded to six F1- atoms to form PdF6 octahedra that share corners with two equivalent PdF6 octahedra and corners with four equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are two shorter (2.18 Å) and four longer (2.23 Å) Pd–F bond lengths. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent AlF6 octahedra and corners with four equivalent PdF6 octahedra. The corner-sharing octahedra tilt angles range from 16–48°. There is four shorter (1.82 Å) and two longer (1.84 Å) Al–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Pd2+, and one Al3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Pd2+, and one Al3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent Cs1+ and two equivalent Pd2+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to one Cs1+ and two equivalent Al3+ atoms.},
doi = {10.17188/1192298},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}