Materials Data on CsHgBrCl2 by Materials Project

Abstract

CsHgBrCl2 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs1+ is bonded to four equivalent Br1- and eight equivalent Cl1- atoms to form CsBr4Cl8 cuboctahedra that share corners with twelve equivalent CsBr4Cl8 cuboctahedra, faces with six equivalent CsBr4Cl8 cuboctahedra, and faces with eight equivalent HgBr2Cl4 octahedra. All Cs–Br bond lengths are 3.85 Å. All Cs–Cl bond lengths are 3.91 Å. Hg2+ is bonded to two equivalent Br1- and four equivalent Cl1- atoms to form HgBr2Cl4 octahedra that share corners with six equivalent HgBr2Cl4 octahedra and faces with eight equivalent CsBr4Cl8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. Both Hg–Br bond lengths are 2.81 Å. All Hg–Cl bond lengths are 2.72 Å. Br1- is bonded to four equivalent Cs1+ and two equivalent Hg2+ atoms to form a mixture of distorted edge and corner-sharing BrCs4Hg2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Hg2+ atoms.