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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Co(PtO2)3 by Materials Project

CoPt3O6 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Co2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.19 Å) and four longer (2.41 Å) Co–O bond lengths. There are two inequivalent Pt+3.33+ sites. In the first Pt+3.33+ site, Pt+3.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 1.99 Å. In the second Pt+3.33+ site, Pt+3.33+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are four shorter (2.05 Å) and two longer (2.06 Å) Pt–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Co2+ and three Pt+3.33+ atoms to form a mixture of distorted edge and corner-sharing OCoPt3 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Co2+ and two equivalent Pt+3.33+ atoms to form a mixture of edge and corner-sharing OCo2Pt2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni(PtO2)3 by Materials Project

NiPt3O6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Pt+3.33+ sites. In the first Pt+3.33+ site, Pt+3.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (1.98 Å) Pt–O bond length. In the second Pt+3.33+ site, Pt+3.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Pt–O bond distances ranging from 2.03–2.09 Å. Ni2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ni–O bond distances ranging from 2.17–2.50 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Pt+3.33+ and two equivalent Ni2+ atoms to form ONi2Pt2 tetrahedra that share corners with ten ONi2Pt2 tetrahedra and edges with three ONiPt3 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Pt+3.33+ and one Ni2+ atom. In the third O2- site, O2- is bonded to three Pt+3.33+ and one Ni2+ atom to form distorted ONiPt3 tetrahedra that share corners with eight ONiPt3 tetrahedra and edges with two equivalent ONi2Pt2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(PtO2)3 by Materials Project

CdPt3O6 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Pt+3.33+ sites. In the first Pt+3.33+ site, Pt+3.33+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with two equivalent PtO6 octahedra, edges with four equivalent CdO8 hexagonal bipyramids, and edges with two equivalent PtO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two shorter (2.04 Å) and four longer (2.07 Å) Pt–O bond lengths. In the second Pt+3.33+ site, Pt+3.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.01 Å. Cd2+ is bonded to eight O2- atoms to form distorted CdO8 hexagonal bipyramids that share edges with two equivalent CdO8 hexagonal bipyramids and edges with eight equivalent PtO6 octahedra. There are four shorter (2.33 Å) and four longer (2.53 Å) Cd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Pt+3.33+ and one Cd2+ atom to form a mixture of distorted edge and corner-sharing OCdPt3 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Pt+3.33+ and two equivalent Cd2+ atoms to form a mixture of distorted edge and corner-sharing OCd2Pt2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(PtO2)3 by Materials Project

Zn(PtO2)3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Pt+3.33+ sites. In the first Pt+3.33+ site, Pt+3.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are four shorter (2.05 Å) and two longer (2.07 Å) Pt–O bond lengths. In the second Pt+3.33+ site, Pt+3.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 1.99 Å. Zn2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.20 Å) and four longer (2.45 Å) Zn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Pt+3.33+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OZnPt3 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Pt+3.33+ and two equivalent Zn2+ atoms to form a mixture of edge and corner-sharing OZn2Pt2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(PtO2)3 by Materials Project

Mg(PtO2)3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Mg2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.19 Å) and four longer (2.42 Å) Mg–O bond lengths. There are two inequivalent Pt+3.33+ sites. In the first Pt+3.33+ site, Pt+3.33+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are four shorter (2.05 Å) and two longer (2.07 Å) Pt–O bond lengths. In the second Pt+3.33+ site, Pt+3.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three Pt+3.33+ atoms to form a mixture of distorted corner and edge-sharing OMgPt3 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Pt+3.33+ atoms to form a mixture of corner and edge-sharing OMg2Pt2 tetrahedra.

36 MATERIALS SCIENCE↗