Materials Data on NaDy(Pd3O4)2 by Materials Project

Abstract

NaDy(Pd3O4)2 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Na–O bond lengths are 2.62 Å. Dy3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Dy–O bond lengths are 2.42 Å. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. All Pd–O bond lengths are 2.06 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, one Dy3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaDyPd3 trigonal bipyramids. In the second O2- site, O2- is bonded to one Na1+, one Dy3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaDyPd3 trigonal bipyramids. All O–Pd bond lengths are 2.06 Å. In the third O2- site, O2- is bonded to one Na1+, one Dy3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaDyPd3 trigonal bipyramids. All O–Pd bond lengths are 2.06 Å. In the fourth O2- site, O2- is bonded to one Na1+, one Dy3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaDyPd3 trigonal bipyramids. In the fifth O2- site, O2- is bonded to one Na1+, one Dy3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaDyPd3 trigonal bipyramids.