SEARCH · Engineering Papers

Results for “Nd-Ni-O”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

6 records

All sources NASA NTRS DOE OSTI

DOE OSTI2020

Materials Data on Nd2NiO4 by Materials Project

Nd2NiO4 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Nd3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.29–2.78 Å. Ni2+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are four shorter (1.98 Å) and two longer (2.23 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Nd3+ and one Ni2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Nd3+ and two equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Nd2NiO4 by Materials Project

Nd2NiO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.29–2.78 Å. Ni2+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.93 Å) and two longer (2.20 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent Nd3+ and one Ni2+ atom. In the second O2- site, O2- is bonded to four equivalent Nd3+ and two equivalent Ni2+ atoms to form a mixture of distorted face, edge, and corner-sharing ONd4Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Nd2NiO4 by Materials Project

Nd2NiO4 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Nd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.74 Å. Ni2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.98 Å) and two longer (2.03 Å) Ni–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Nd3+ and two equivalent Ni2+ atoms to form distorted ONd4Ni2 octahedra that share corners with two equivalent ONd4Ni2 octahedra, corners with twelve equivalent ONd4 tetrahedra, edges with two equivalent ONd4Ni2 octahedra, edges with two equivalent ONd4 tetrahedra, and faces with four equivalent ONd4Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Nd3+ atoms to form ONd4 tetrahedra that share corners with twelve ONd4Ni2 octahedra, corners with four equivalent ONd4 tetrahedra, edges with two ONd4Ni2 octahedra, and edges with four equivalent ONd4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–70°. In the third O2- site, O2- is bonded to four equivalent Nd3+ and two equivalent Ni2+ atoms to form distorted ONd4Ni2 octahedra that share corners with two equivalent ONd4Ni2 octahedra, corners with twelve equivalent ONd4 tetrahedra, edges with two equivalent ONd4Ni2 octahedra, edges with two equivalent ONd4 tetrahedra, and faces with four equivalent ONd4Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Nd2NiO4 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 NdNiO2 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NdNiO3 by Materials Project

36 MATERIALS SCIENCE↗