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DOE OSTI2020

Materials Data on Ca4PdO6 by Materials Project

Ca4PdO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.34 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.75 Å. Pd4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Pd–O bond lengths are 2.05 Å. O2- is bonded in a 6-coordinate geometry to five Ca2+ and one Pd4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CaPd3O4 by Materials Project

CaPd3O4 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.53 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.06 Å. O2- is bonded to two equivalent Ca2+ and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing OCa2Pd3 trigonal bipyramids.

36 MATERIALS SCIENCE↗