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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsGeBr3 by Materials Project

CsGeBr3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight equivalent GeBr6 octahedra. All Cs–Br bond lengths are 3.97 Å. Ge2+ is bonded to six equivalent Br1- atoms to form GeBr6 octahedra that share corners with six equivalent GeBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ge–Br bond lengths are 2.81 Å. Br1- is bonded to four equivalent Cs1+ and two equivalent Ge2+ atoms to form a mixture of distorted edge, face, and corner-sharing BrCs4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsGeBr3 by Materials Project

CsGeBr3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight equivalent GeBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 3.98–4.24 Å. Ge2+ is bonded to six Br1- atoms to form GeBr6 octahedra that share corners with six equivalent GeBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Ge–Br bond distances ranging from 2.57–3.22 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Ge2+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and two equivalent Ge2+ atoms.

36 MATERIALS SCIENCE↗