Materials Data on PdAuO2 by Materials Project

Abstract

PdAuO2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.07 Å. In the second Pd2+ site, Pd2+ is bonded to six O2- atoms to form edge-sharing PdO6 octahedra. There are four shorter (2.06 Å) and two longer (2.13 Å) Pd–O bond lengths. Au2+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.03 Å) and one longer (2.09 Å) Au–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Pd2+ and one Au2+ atom to form a mixture of corner and edge-sharing OPd3Au tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pd2+ and one Au2+ atom.