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DOE OSTI2020

Materials Data on Cs3BiO3 by Materials Project

Cs3BiO3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (3.14 Å) and three longer (3.31 Å) Cs–O bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (3.16 Å) and three longer (3.27 Å) Cs–O bond lengths. In the third Cs1+ site, Cs1+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Cs–O bond lengths are 2.86 Å. Bi3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All Bi–O bond lengths are 2.10 Å. O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CsBiO2 by Materials Project

CsBiO2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are a spread of Cs–O bond distances ranging from 3.02–3.36 Å. Bi3+ is bonded in a see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.12 Å) and two longer (2.36 Å) Bi–O bond lengths. O2- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CsBiO3 by Materials Project

CsBiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent O2- atoms to form CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra, faces with six equivalent CsO12 cuboctahedra, and faces with eight equivalent BiO6 octahedra. All Cs–O bond lengths are 3.12 Å. Bi5+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with six equivalent BiO6 octahedra and faces with eight equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–O bond lengths are 2.21 Å. O2- is bonded to four equivalent Cs1+ and two equivalent Bi5+ atoms to form a mixture of distorted edge, face, and corner-sharing OCs4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗