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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TbOsO3 by Materials Project

TbOsO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tb3+ 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 OsO6 octahedra. All Tb–O bond lengths are 2.80 Å. Os3+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share corners with six equivalent OsO6 octahedra and faces with eight equivalent TbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Os–O bond lengths are 1.98 Å. O2- is bonded to four equivalent Tb3+ and two equivalent Os3+ atoms to form a mixture of distorted edge, face, and corner-sharing OTb4Os2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3OsO7 by Materials Project

Tb3OsO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.34 Å) and four longer (2.66 Å) Tb–O bond lengths. In the second Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two equivalent OsO6 octahedra, corners with three equivalent TbO7 pentagonal bipyramids, edges with two equivalent OsO6 octahedra, and edges with two equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Tb–O bond distances ranging from 2.25–2.79 Å. Os5+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with two equivalent OsO6 octahedra, corners with four equivalent TbO7 pentagonal bipyramids, and edges with four equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 20°. There is two shorter (1.88 Å) and four longer (2.00 Å) Os–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Os5+ atom. In the second O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Tb3+ and two equivalent Os5+ atoms.

36 MATERIALS SCIENCE↗