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DOE OSTI2020

Materials Data on Cs2Sr2O3 by Materials Project

Cs2Sr2O3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 3.04–3.42 Å. Sr2+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing SrO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.41–2.48 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Cs1+ and two equivalent Sr2+ atoms to form corner-sharing OCs4Sr2 octahedra. The corner-sharing octahedral tilt angles are 61°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and three equivalent Sr2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CsSrO3 by Materials Project

CsSrO3 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 SrO6 octahedra. All Cs–O bond lengths are 3.49 Å. Sr is bonded to six equivalent O atoms to form SrO6 octahedra that share corners with six equivalent SrO6 octahedra and faces with eight equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–O bond lengths are 2.46 Å. O is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Sr atoms.

36 MATERIALS SCIENCE↗