CsCrBr3 crystallizes in the hexagonal P6_3mc 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 Cr(1)Br6 octahedra, faces with eight equivalent Cs(1)Br12 cuboctahedra, and faces with six equivalent Cr(1)Br6 octahedra. The corner-sharing octahedral tilt angles range from 16-17°. Cr(1) is bonded to six equivalent Br(1) atoms to form CrBr6 octahedra that share corners with six equivalent Cs(1)Br12 cuboctahedra, faces with six equivalent Cs(1)Br12 cuboctahedra, and faces with two equivalent Cr(1)Br6 octahedra. Br(1) is bonded in a 2-coordinate geometry to four equivalent Cs(1) and two equivalent Cr(1) atoms.
CsCrBr3 crystallizes in the hexagonal P6_3mc 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 Cr(1)Br6 octahedra, faces with eight equivalent Cs(1)Br12 cuboctahedra, and faces with six equivalent Cr(1)Br6 octahedra. The corner-sharing octahedral tilt angles range from 16-17°. There are a spread of Cs(1)-Br(1) bond distances ranging from 3.88-4.05 Å. Cr(1) is bonded to six equivalent Br(1) atoms to form CrBr6 octahedra that share corners with six equivalent Cs(1)Br12 cuboctahedra, faces with six equivalent Cs(1)Br12 cuboctahedra, and faces with two equivalent Cr(1)Br6 octahedra. All Cr(1)-Br(1) bond lengths are 2.67 Å. Br(1) is bonded in a 2-coordinate geometry to four equivalent Cs(1) and two equivalent Cr(1) atoms.