CsCdBr3 crystallizes in the hexagonal P6_3/mmc space group. Cs(1) is bonded to twelve equivalent Br(1) atoms to form CsBr12 cuboctahedra that share corners with six equivalent Cs(1)Br12 cuboctahedra, corners with six equivalent Cd(1)Br6 octahedra, faces with eight equivalent Cs(1)Br12 cuboctahedra, and faces with six equivalent Cd(1)Br6 octahedra. The corner-sharing octahedral tilt angles are 19°. Cd(1) is bonded to six equivalent Br(1) atoms to form CdBr6 octahedra that share corners with six equivalent Cs(1)Br12 cuboctahedra, faces with six equivalent Cs(1)Br12 cuboctahedra, and faces with two equivalent Cd(1)Br6 octahedra. Br(1) is bonded to four equivalent Cs(1) and two equivalent Cd(1) atoms to form a mixture of distorted corner, edge, and face-sharing BrCs4Cd2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°.
CsCdBr3 crystallizes in the hexagonal P6_3/mmc space group. Cs(1) is bonded to twelve equivalent Br(1) atoms to form CsBr12 cuboctahedra that share corners with six equivalent Cs(1)Br12 cuboctahedra, corners with six equivalent Cd(1)Br6 octahedra, faces with eight equivalent Cs(1)Br12 cuboctahedra, and faces with six equivalent Cd(1)Br6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are six shorter (3.88 Å) and six longer (4.06 Å) Cs(1)-Br(1) bond lengths. Cd(1) is bonded to six equivalent Br(1) atoms to form CdBr6 octahedra that share corners with six equivalent Cs(1)Br12 cuboctahedra, faces with six equivalent Cs(1)Br12 cuboctahedra, and faces with two equivalent Cd(1)Br6 octahedra. All Cd(1)-Br(1) bond lengths are 2.79 Å. Br(1) is bonded to four equivalent Cs(1) and two equivalent Cd(1) atoms to form a mixture of distorted corner, edge, and face-sharing BrCs4Cd2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°.