Materials Data on Zr4Pd2O by Materials Project

Abstract

Zr4Pd2O crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two equivalent Pd and two equivalent O atoms. Both Zr–Pd bond lengths are 2.86 Å. Both Zr–O bond lengths are 2.33 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Pd atoms. All Zr–Pd bond lengths are 2.77 Å. Pd is bonded in a 9-coordinate geometry to six Zr atoms. O is bonded to six equivalent Zr atoms to form corner-sharing OZr6 octahedra. The corner-sharing octahedral tilt angles are 35°.