Materials Data on CsHgCl3 by Materials Project

Abstract

CsHgCl3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m 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, and faces with eight equivalent HgCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.76–3.89 Å. Hg2+ is bonded to six equivalent Cl1- atoms to form HgCl6 octahedra that share corners with six equivalent HgCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.70 Å) and three longer (2.71 Å) Hg–Cl bond lengths. Cl1- is bonded to four equivalent Cs1+ and two equivalent Hg2+ atoms to form a mixture of distorted corner, edge, and face-sharing ClCs4Hg2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°.