Materials Data on CsPdBr3 by Materials Project
CsPdBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight equivalent PdBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 3.74–3.80 Å. Pd2+ is bonded to six Br1- atoms to form PdBr6 octahedra that share corners with six equivalent PdBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Pd–Br bond lengths are 2.67 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Cs1+ and two equivalent Pd2+ atoms to form a mixture of distorted corner, edge, and face-sharing BrCs4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second Br1- site, Br1- is bonded to four equivalent Cs1+ and two equivalent Pd2+ atoms to form a mixture of distorted corner, edge, and face-sharing BrCs4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the third Br1- site, Br1- is bonded to four equivalent Cs1+ and two equivalent Pd2+ atoms to form a mixture of distorted corner, edge, and face-sharing BrCs4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°.