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DOE OSTI2020

Materials Data on Cs2AgBiBr6 by Materials Project

Cs2AgBiBr6 is alpha Rhenium trioxide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of two bismuth molecules, two silver molecules, and one CsBr3 framework. In the CsBr3 framework, Cs1+ is bonded to six Br1- atoms to form corner-sharing CsBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cs–Br bond distances ranging from 3.27–3.30 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a linear geometry to two equivalent Cs1+ atoms. In the second Br1- site, Br1- is bonded in a linear geometry to two equivalent Cs1+ atoms. In the third Br1- site, Br1- is bonded in a linear geometry to two equivalent Cs1+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Cs2AgBiBr6 by Materials Project

Cs2AgBiBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-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, faces with four equivalent AgBr6 octahedra, and faces with four equivalent BiBr6 octahedra. All Cs–Br bond lengths are 4.06 Å. Ag1+ is bonded to six equivalent Br1- atoms to form AgBr6 octahedra that share corners with six equivalent BiBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Br bond lengths are 2.86 Å. Bi3+ is bonded to six equivalent Br1- atoms to form BiBr6 octahedra that share corners with six equivalent AgBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Br bond lengths are 2.88 Å. Br1- is bonded to four equivalent Cs1+, one Ag1+, and one Bi3+ atom to form a mixture of distorted edge, corner, and face-sharing BrCs4AgBi octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗