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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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7 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ni(Pt3O4)4 by Materials Project

Ni(Pt3O4)4 crystallizes in the cubic Fm-3 space group. The structure is three-dimensional. Pt+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.00 Å) and two longer (2.03 Å) Pt–O bond lengths. Ni2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ni–O bond lengths are 2.23 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Pt+2.50+ atoms. In the second O2- site, O2- is bonded to three equivalent Pt+2.50+ and one Ni2+ atom to form a mixture of edge and corner-sharing ONiPt3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni(PtO2)3 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiPtO2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni(Pt3O4)4 by Materials Project

Ni(Pt3O4)4 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are five inequivalent Pt+2.50+ sites. In the first Pt+2.50+ site, Pt+2.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.03 Å. In the second Pt+2.50+ site, Pt+2.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.02 Å. In the third Pt+2.50+ site, Pt+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.00 Å) and two longer (2.04 Å) Pt–O bond lengths. In the fourth Pt+2.50+ site, Pt+2.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.03 Å. In the fifth Pt+2.50+ site, Pt+2.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.00 Å. Ni2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ni–O bond lengths are 2.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Pt+2.50+ and one Ni2+ atom to form a mixture of corner and edge-sharing ONiPt3 trigonal pyramids. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Pt+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiPtO3 by Materials Project

NiPtO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one nickel molecule and one PtO3 framework. In the PtO3 framework, Pt4+ is bonded to six equivalent O2- atoms to form corner-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pt–O bond lengths are 1.98 Å. O2- is bonded in a linear geometry to two equivalent Pt4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiPtO2 by Materials Project

PtNiO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pt2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Pt–O bond lengths are 1.96 Å. Ni2+ is bonded to six equivalent O2- atoms to form edge-sharing NiO6 octahedra. All Ni–O bond lengths are 2.00 Å. O2- is bonded to one Pt2+ and three equivalent Ni2+ atoms to form a mixture of distorted edge and corner-sharing ONi3Pt trigonal pyramids.

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↗