Materials Data on KNdPdO3 by Materials Project

Abstract

KNdPdO3 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 2.68–3.04 Å. Nd3+ is bonded to seven O2- atoms to form distorted edge-sharing NdO7 hexagonal pyramids. There are a spread of Nd–O bond distances ranging from 2.35–2.61 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 2.01–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent K1+, two equivalent Nd3+, and one Pd2+ atom to form distorted OK3Nd2Pd octahedra that share corners with five equivalent OK2Nd3Pd octahedra and edges with eight OK3Nd2Pd octahedra. The corner-sharing octahedra tilt angles range from 7–9°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Nd3+, and two equivalent Pd2+ atoms. In the third O2- site, O2- is bonded to two equivalent K1+, three equivalent Nd3+, and one Pd2+ atom to form a mixture of distorted edge and corner-sharing OK2Nd3Pd octahedra. The corner-sharing octahedra tilt angles range from 7–9°.