CsPdBr3 is (Cubic) Perovskite structured and crystallizes in the monoclinic Pm space group. Cs(1) is bonded to four equivalent Br(1), four equivalent Br(2), and four equivalent Br(3) 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 Pd(1)Br6 octahedra. Pd(1) is bonded to two equivalent Br(1), two equivalent Br(2), and two equivalent Br(3) atoms to form PdBr6 octahedra that share corners with six equivalent Pd(1)Br6 octahedra and faces with eight equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded to four equivalent Cs(1) and two equivalent Pd(1) atoms to form a mixture of corner, edge, and face-sharing BrCs4Pd2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the second Br site, Br(2) is bonded to four equivalent Cs(1) and two equivalent Pd(1) atoms to form a mixture of corner, edge, and face-sharing BrCs4Pd2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the third Br site, Br(3) is bonded to four equivalent Cs(1) and two equivalent Pd(1) atoms to form a mixture of corner, edge, and face-sharing BrCs4Pd2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°.
CsPdBr3 is (Cubic) Perovskite structured and crystallizes in the monoclinic Pm space group. Cs(1) is bonded to four equivalent Br(1), four equivalent Br(2), and four equivalent Br(3) 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 Pd(1)Br6 octahedra. All Cs(1)-Br(1) bond lengths are 3.73 Å. There are two shorter (3.73 Å) and two longer (3.74 Å) Cs(1)-Br(2) bond lengths. All Cs(1)-Br(3) bond lengths are 3.73 Å. Pd(1) is bonded to two equivalent Br(1), two equivalent Br(2), and two equivalent Br(3) atoms to form PdBr6 octahedra that share corners with six equivalent Pd(1)Br6 octahedra and faces with eight equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. Both Pd(1)-Br(1) bond lengths are 2.64 Å. Both Pd(1)-Br(2) bond lengths are 2.64 Å. Both Pd(1)-Br(3) bond lengths are 2.64 Å. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded to four equivalent Cs(1) and two equivalent Pd(1) atoms to form a mixture of corner, edge, and face-sharing BrCs4Pd2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the second Br site, Br(2) is bonded to four equivalent Cs(1) and two equivalent Pd(1) atoms to form a mixture of corner, edge, and face-sharing BrCs4Pd2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the third Br site, Br(3) is bonded to four equivalent Cs(1) and two equivalent Pd(1) atoms to form a mixture of corner, edge, and face-sharing BrCs4Pd2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°.