Materials Data on Cs2HgBiCl6 by Materials Project

Abstract

Cs2HgBiCl6 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 HgCl6 octahedra, and faces with four equivalent BiCl6 octahedra. All Cs–Cl bond lengths are 3.98 Å. Hg1+ is bonded to six equivalent Cl1- atoms to form HgCl6 octahedra that share corners with six equivalent BiCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Cl bond lengths are 2.90 Å. Bi3+ is bonded to six equivalent Cl1- atoms to form BiCl6 octahedra that share corners with six equivalent HgCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Cl bond lengths are 2.73 Å. Cl1- is bonded to four equivalent Cs1+, one Hg1+, and one Bi3+ atom to form a mixture of distorted corner, edge, and face-sharing ClCs4HgBi octahedra. The corner-sharing octahedra tilt angles range from 0–60°.