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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TbNiO3 by Materials Project

TbNiO3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Tb4+ is bonded in a 3-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.26 Å) and six longer (2.66 Å) Tb–O bond lengths. Ni2+ is bonded to six equivalent O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 28°. All Ni–O bond lengths are 1.95 Å. O2- is bonded in a 5-coordinate geometry to three equivalent Tb4+ and two equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbNiO3 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 TbNiO3 by Materials Project

TbNiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tb4+ is bonded to twelve equivalent O2- atoms to form TbO12 cuboctahedra that share corners with twelve equivalent TbO12 cuboctahedra, faces with six equivalent TbO12 cuboctahedra, and faces with eight equivalent NiO6 octahedra. All Tb–O bond lengths are 2.64 Å. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with eight equivalent TbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–O bond lengths are 1.87 Å. O2- is bonded in a distorted linear geometry to four equivalent Tb4+ and two equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗