Materials Data on K2NaPdF6 by Materials Project
K2NaPdF6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K is bonded to twelve F atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent PdF6 octahedra. There are four shorter (3.00 Å) and eight longer (3.08 Å) K–F bond lengths. Na is bonded to six F atoms to form NaF6 octahedra that share corners with six equivalent PdF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.25 Å) and two longer (2.26 Å) Na–F bond lengths. Pd is bonded to six F atoms to form PdF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.99 Å) and two longer (2.20 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 K, one Na, and one Pd atom. In the second F site, F is bonded to four equivalent K, one Na, and one Pd atom to form a mixture of distorted edge and corner-sharing FK4NaPd octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
- 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:
- 1687583
- Report Number(s):
- mp-1205681
- Country of Publication:
- United States
- Language:
- English
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