Materials Data on KLaPdO3 by Materials Project

Abstract

KLaPdO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.04 Å. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.66 Å. Pd2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Pd–O bond distances ranging from 2.03–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent K1+, two equivalent La3+, and one Pd2+ atom to form distorted OK3La2Pd octahedra that share corners with five equivalent OK2La3Pd octahedra and edges with eight OK3La2Pd octahedra. The corner-sharing octahedra tilt angles range from 6–8°. In the second O2- site, O2- is bonded to two equivalent K1+, three equivalent La3+, and one Pd2+ atom to form a mixture of distorted corner and edge-sharing OK2La3Pd octahedra. The corner-sharing octahedra tilt angles range from 6–8°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent La3+, and two equivalent Pd2+ atoms.