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Title: Materials Data on Cs3PdF5 by Materials Project

Abstract

Cs3PdF5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Cs–F bond distances ranging from 2.96–3.19 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to ten F1- atoms. There are two shorter (3.40 Å) and eight longer (3.46 Å) Cs–F bond lengths. Pd2+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Pd–F bond lengths are 2.00 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to six Cs1+ atoms to form corner-sharing FCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. In the second F1- site, F1- is bonded in a 1-coordinate geometry to five Cs1+ and one Pd2+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1213701
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; Cs3PdF5; Cs-F-Pd
OSTI Identifier:
1666957
DOI:
https://doi.org/10.17188/1666957

Citation Formats

The Materials Project. Materials Data on Cs3PdF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1666957.
The Materials Project. Materials Data on Cs3PdF5 by Materials Project. United States. doi:https://doi.org/10.17188/1666957
The Materials Project. 2020. "Materials Data on Cs3PdF5 by Materials Project". United States. doi:https://doi.org/10.17188/1666957. https://www.osti.gov/servlets/purl/1666957. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1666957,
title = {Materials Data on Cs3PdF5 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs3PdF5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Cs–F bond distances ranging from 2.96–3.19 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to ten F1- atoms. There are two shorter (3.40 Å) and eight longer (3.46 Å) Cs–F bond lengths. Pd2+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Pd–F bond lengths are 2.00 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to six Cs1+ atoms to form corner-sharing FCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. In the second F1- site, F1- is bonded in a 1-coordinate geometry to five Cs1+ and one Pd2+ atom.},
doi = {10.17188/1666957},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}