CsMnBr3 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 Mn(1)Br6 octahedra, faces with eight equivalent Cs(1)Br12 cuboctahedra, and faces with six equivalent Mn(1)Br6 octahedra. The corner-sharing octahedral tilt angles are 18°. Mn(1) is bonded to six equivalent Br(1) atoms to form MnBr6 octahedra that share corners with six equivalent Cs(1)Br12 cuboctahedra, faces with six equivalent Cs(1)Br12 cuboctahedra, and faces with two equivalent Mn(1)Br6 octahedra. Br(1) is bonded to four equivalent Cs(1) and two equivalent Mn(1) atoms to form a mixture of distorted corner, edge, and face-sharing BrCs4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-70°.
CsMnBr3 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 Mn(1)Br6 octahedra, faces with eight equivalent Cs(1)Br12 cuboctahedra, and faces with six equivalent Mn(1)Br6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are six shorter (3.83 Å) and six longer (3.98 Å) Cs(1)-Br(1) bond lengths. Mn(1) is bonded to six equivalent Br(1) atoms to form MnBr6 octahedra that share corners with six equivalent Cs(1)Br12 cuboctahedra, faces with six equivalent Cs(1)Br12 cuboctahedra, and faces with two equivalent Mn(1)Br6 octahedra. All Mn(1)-Br(1) bond lengths are 2.69 Å. Br(1) is bonded to four equivalent Cs(1) and two equivalent Mn(1) atoms to form a mixture of distorted corner, edge, and face-sharing BrCs4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-70°.