CsInBr3 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4mm space group. Cs(1) is bonded to four equivalent Br(2) and eight equivalent Br(1) atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent Cs(1)Br12 cuboctahedra, faces with six equivalent Cs(1)Br12 cuboctahedra, and faces with eight equivalent In(1)Br6 octahedra. In(1) is bonded to two equivalent Br(2) and four equivalent Br(1) atoms to form InBr6 octahedra that share corners with six equivalent In(1)Br6 octahedra and faces with eight equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to four equivalent Cs(1) and two equivalent In(1) atoms to form a mixture of distorted face, corner, and edge-sharing BrCs4In2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second Br site, Br(2) is bonded to four equivalent Cs(1) and two equivalent In(1) atoms to form a mixture of distorted face, corner, and edge-sharing BrCs4In2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°.
CsInBr3 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4mm space group. Cs(1) is bonded to four equivalent Br(2) and eight equivalent Br(1) atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent Cs(1)Br12 cuboctahedra, faces with six equivalent Cs(1)Br12 cuboctahedra, and faces with eight equivalent In(1)Br6 octahedra. All Cs(1)-Br(2) bond lengths are 4.08 Å. There are four shorter (4.05 Å) and four longer (4.12 Å) Cs(1)-Br(1) bond lengths. In(1) is bonded to two equivalent Br(2) and four equivalent Br(1) atoms to form InBr6 octahedra that share corners with six equivalent In(1)Br6 octahedra and faces with eight equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. There is one shorter (2.88 Å) and one longer (2.89 Å) In(1)-Br(2) bond length. All In(1)-Br(1) bond lengths are 2.89 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to four equivalent Cs(1) and two equivalent In(1) atoms to form a mixture of distorted face, corner, and edge-sharing BrCs4In2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second Br site, Br(2) is bonded to four equivalent Cs(1) and two equivalent In(1) atoms to form a mixture of distorted face, corner, and edge-sharing BrCs4In2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°.