Materials Data on CsFeBr3 by Materials Project
CsFeBr3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with six equivalent CsBr12 cuboctahedra, corners with six equivalent FeBr6 octahedra, faces with eight equivalent CsBr12 cuboctahedra, and faces with six equivalent FeBr6 octahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Cs–Br bond distances ranging from 3.81–3.93 Å. Fe2+ is bonded to six Br1- atoms to form FeBr6 octahedra that share corners with six equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with two equivalent FeBr6 octahedra. There are a spread of Fe–Br bond distances ranging from 2.47–2.53 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Fe2+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Fe2+ atoms. In the third Br1- site, Br1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Fe2+ atoms.