Materials Data on Cs2KPdF6 by Materials Project

Dataset · Wed Jul 22 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1652193· OSTI ID:1652193

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°.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1652193
• Report Number(s): mp-1205635
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cs-F-K-Pd
Cs2KPdF6
crystal structure