Materials Data on Cs2BrCl6F by Materials Project
Cs2BrCl6F is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent BrCl6 octahedra, and faces with four equivalent FCl6 octahedra. All Cs–Cl bond lengths are 3.70 Å. Br5+ is bonded to six equivalent Cl1- atoms to form BrCl6 octahedra that share corners with six equivalent FCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Br–Cl bond lengths are 2.48 Å. Cl1- is bonded to four equivalent Cs1+, one Br5+, and one F1- atom to form a mixture of distorted edge, face, and corner-sharing ClCs4BrF octahedra. The corner-sharing octahedra tilt angles range from 0–60°. The Cl–F bond length is 2.75 Å. F1- is bonded to six equivalent Cl1- atoms to form FCl6 octahedra that share corners with six equivalent BrCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.