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Title: Materials Data on Cs2KPdF6 by Materials Project

Abstract

Cs2KPdF6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs is bonded to twelve F atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent PdF6 octahedra. There are four shorter (3.25 Å) and eight longer (3.34 Å) Cs–F bond lengths. K is bonded to six F atoms to form KF6 octahedra that share corners with six equivalent PdF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.58 Å) and four longer (2.59 Å) K–F bond lengths. Pd is bonded to six F atoms to form PdF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and two longer (2.23 Å) Pd–F bond lengths. There are two inequivalent F sites. In the first F site, F is bonded in a distorted linear geometry to four equivalent Cs, one K, and one Pd atom. In the second F site, F is bondedmore » to four equivalent Cs, one K, and one Pd atom to form a mixture of distorted edge and corner-sharing FCs4KPd octahedra. The corner-sharing octahedra tilt angles range from 0–6°.« less

Authors:
Publication Date:
Other Number(s):
mp-1205635
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; Cs2KPdF6; Cs-F-K-Pd
OSTI Identifier:
1652193
DOI:
https://doi.org/10.17188/1652193

Citation Formats

The Materials Project. Materials Data on Cs2KPdF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652193.
The Materials Project. Materials Data on Cs2KPdF6 by Materials Project. United States. doi:https://doi.org/10.17188/1652193
The Materials Project. 2020. "Materials Data on Cs2KPdF6 by Materials Project". United States. doi:https://doi.org/10.17188/1652193. https://www.osti.gov/servlets/purl/1652193. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1652193,
title = {Materials Data on Cs2KPdF6 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2KPdF6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs is bonded to twelve F atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent PdF6 octahedra. There are four shorter (3.25 Å) and eight longer (3.34 Å) Cs–F bond lengths. K is bonded to six F atoms to form KF6 octahedra that share corners with six equivalent PdF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.58 Å) and four longer (2.59 Å) K–F bond lengths. Pd is bonded to six F atoms to form PdF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and two longer (2.23 Å) Pd–F bond lengths. There are two inequivalent F sites. In the first F site, F is bonded in a distorted linear geometry to four equivalent Cs, one K, and one Pd atom. In the second F site, F is bonded to four equivalent Cs, one K, and one Pd atom to form a mixture of distorted edge and corner-sharing FCs4KPd octahedra. The corner-sharing octahedra tilt angles range from 0–6°.},
doi = {10.17188/1652193},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}