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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TmNiO3 by Materials Project

TmNiO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.21–2.58 Å. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of Ni–O bond distances ranging from 1.93–2.08 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of Ni–O bond distances ranging from 1.93–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Tm3+ and two Ni3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Tm3+ and two Ni3+ atoms. In the third O2- site, O2- is bonded to two equivalent Tm3+ and two Ni3+ atoms to form distorted corner-sharing OTm2Ni2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmNiO3 by Materials Project

TmNiO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.21–2.62 Å. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are a spread of Ni–O bond distances ranging from 2.00–2.05 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are a spread of Ni–O bond distances ranging from 1.91–1.95 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tm3+ and two Ni3+ atoms to form distorted corner-sharing OTm2Ni2 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Tm3+ and two Ni3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Tm3+ and two Ni3+ atoms.

36 MATERIALS SCIENCE↗