Materials Data on Cs2HgBiI6 by Materials Project

Abstract

Cs2HgBiI6 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 I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent HgI6 octahedra, and faces with four equivalent BiI6 octahedra. All Cs–I bond lengths are 4.42 Å. Hg1+ is bonded to six equivalent I1- atoms to form HgI6 octahedra that share corners with six equivalent BiI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–I bond lengths are 3.15 Å. Bi3+ is bonded to six equivalent I1- atoms to form BiI6 octahedra that share corners with six equivalent HgI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–I bond lengths are 3.10 Å. I1- is bonded to four equivalent Cs1+, one Hg1+, and one Bi3+ atom to form a mixture of distorted edge, face, and corner-sharing ICs4HgBi octahedra. The corner-sharing octahedra tilt angles range from 0–60°.