Materials Data on Cs3CoBr5 by Materials Project
Cs3CoBr5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are two shorter (3.82 Å) and eight longer (4.11 Å) Cs–Br bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.65–3.86 Å. Co2+ is bonded in a tetrahedral geometry to four equivalent Br1- atoms. All Co–Br bond lengths are 2.40 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to five Cs1+ and one Co2+ atom. In the second Br1- site, Br1- is bonded to six Cs1+ atoms to form corner-sharing BrCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–37°.