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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsTbO3 by Materials Project

CsTbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent O atoms to form CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra, faces with six equivalent CsO12 cuboctahedra, and faces with eight equivalent TbO6 octahedra. All Cs–O bond lengths are 3.25 Å. Tb is bonded to six equivalent O atoms to form TbO6 octahedra that share corners with six equivalent TbO6 octahedra and faces with eight equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tb–O bond lengths are 2.30 Å. O is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2TbO3 by Materials Project

Cs2TbO3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.34 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.35 Å. There are two inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded to five O2- atoms to form distorted edge-sharing TbO5 trigonal bipyramids. There are a spread of Tb–O bond distances ranging from 2.13–2.28 Å. In the second Tb4+ site, Tb4+ is bonded to five O2- atoms to form distorted edge-sharing TbO5 trigonal bipyramids. There are a spread of Tb–O bond distances ranging from 2.13–2.28 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one Tb4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one Tb4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+ and two Tb4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+ and two Tb4+ atoms.

36 MATERIALS SCIENCE↗