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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaPtO3 by Materials Project

CaPtO3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are two shorter (2.29 Å) and six longer (2.52 Å) Ca–O bond lengths. Pt4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.04 Å) and four longer (2.08 Å) Pt–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Pt4+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Pt4+ atoms to form distorted corner-sharing OCa2Pt2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(PtO2)2 by Materials Project

CaPt2O4 crystallizes in the tetragonal P4_2/mmc 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 2.50 Å. Pt3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.01 Å. O2- is bonded in a see-saw-like geometry to two equivalent Ca2+ and two equivalent Pt3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaPt3O4 by Materials Project

CaPt3O4 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 2.54 Å. Pt2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.08 Å. O2- is bonded to two equivalent Ca2+ and three equivalent Pt2+ atoms to form a mixture of edge and corner-sharing OCa2Pt3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Pt3O8 by Materials Project

Ca2Pt3O8 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.32 Å) and three longer (2.43 Å) Ca–O bond lengths. Pt4+ is bonded to six O2- atoms to form edge-sharing PtO6 octahedra. All Pt–O bond lengths are 2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Pt4+ atoms to form a mixture of distorted corner and edge-sharing OCa2Pt2 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pt4+ atoms.

36 MATERIALS SCIENCE↗