Materials Data on NaLu(Pd3O4)2 by Materials Project

Abstract

LuNaPd6O8 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 2.66 Å. Lu3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Lu–O bond lengths are 2.38 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 three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, one Lu3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaLuPd3 trigonal bipyramids. All O–Pd bond lengths are 2.06 Å. In the second O2- site, O2- is bonded to one Na1+, one Lu3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaLuPd3 trigonal bipyramids. In the third O2- site, O2- is bonded to one Na1+, one Lu3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaLuPd3 trigonal bipyramids.