Materials Data on Cs3Bi2Br9 by Materials Project

Abstract

Cs3Bi2Br9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve CsBr12 cuboctahedra, faces with six CsBr12 cuboctahedra, and faces with five equivalent BiBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 4.01–4.20 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with six equivalent BiBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 4.07–4.23 Å. Bi3+ is bonded to six Br1- atoms to form BiBr6 octahedra that share corners with three equivalent BiBr6 octahedra and faces with eight CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Bi–Br bond distances ranging from 2.75–3.05 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four Cs1+ and two equivalent Bi3+ atoms to form a mixture of distorted face and corner-sharing BrCs4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Br–Cs bond lengths are 4.15 Å. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to four Cs1+ and one Bi3+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to four Cs1+ and one Bi3+ atom. In the fourth Br1- site, Br1- is bonded to four Cs1+ and two equivalent Bi3+ atoms to form a mixture of distorted face and corner-sharing BrCs4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to four Cs1+ and one Bi3+ atom. In the sixth Br1- site, Br1- is bonded to four Cs1+ and two equivalent Bi3+ atoms to form a mixture of distorted face and corner-sharing BrCs4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the seventh Br1- site, Br1- is bonded to four Cs1+ and two equivalent Bi3+ atoms to form a mixture of distorted face and corner-sharing BrCs4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Br–Cs bond lengths are 4.10 Å. Both Br–Bi bond lengths are 3.02 Å.