Materials Data on CsHgBr2Cl by Materials Project

Abstract

CsHgBr2Cl is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs1+ is bonded to eight equivalent Br1- and four equivalent Cl1- atoms to form CsBr8Cl4 cuboctahedra that share corners with twelve equivalent CsBr8Cl4 cuboctahedra, faces with six equivalent CsBr8Cl4 cuboctahedra, and faces with eight equivalent HgBr4Cl2 octahedra. All Cs–Br bond lengths are 3.94 Å. All Cs–Cl bond lengths are 4.00 Å. Hg2+ is bonded to four equivalent Br1- and two equivalent Cl1- atoms to form HgBr4Cl2 octahedra that share corners with six equivalent HgBr4Cl2 octahedra and faces with eight equivalent CsBr8Cl4 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Br bond lengths are 2.83 Å. Both Hg–Cl bond lengths are 2.75 Å. Br1- is bonded to four equivalent Cs1+ and two equivalent Hg2+ atoms to form a mixture of distorted face, edge, and corner-sharing BrCs4Hg2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Hg2+ atoms.