Cs3ZnBr5 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to two equivalent Br(1) and six equivalent Br(2) atoms. In the second Cs site, Cs(2) is bonded in a 10-coordinate geometry to two equivalent Br(1) and eight equivalent Br(2) atoms. Zn(1) is bonded in a tetrahedral geometry to four equivalent Br(2) atoms. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to two equivalent Cs(2) and four equivalent Cs(1) atoms to form corner-sharing BrCs6 octahedra. The corner-sharing octahedral tilt angles range from 0-39°. In the second Br site, Br(2) is bonded in a 6-coordinate geometry to two equivalent Cs(2), three equivalent Cs(1), and one Zn(1) atom.
Cs3ZnBr5 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to two equivalent Br(1) and six equivalent Br(2) atoms. Both Cs(1)-Br(1) bond lengths are 3.64 Å. There are two shorter (3.60 Å) and four longer (3.78 Å) Cs(1)-Br(2) bond lengths. In the second Cs site, Cs(2) is bonded in a 10-coordinate geometry to two equivalent Br(1) and eight equivalent Br(2) atoms. Both Cs(2)-Br(1) bond lengths are 3.80 Å. All Cs(2)-Br(2) bond lengths are 4.00 Å. Zn(1) is bonded in a tetrahedral geometry to four equivalent Br(2) atoms. All Zn(1)-Br(2) bond lengths are 2.41 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to two equivalent Cs(2) and four equivalent Cs(1) atoms to form corner-sharing BrCs6 octahedra. The corner-sharing octahedral tilt angles range from 0-39°. In the second Br site, Br(2) is bonded in a 6-coordinate geometry to two equivalent Cs(2), three equivalent Cs(1), and one Zn(1) atom.