Materials Data on Rb2HgAsI6 by Materials Project

Abstract

Rb2HgAsI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent I1- atoms to form RbI12 cuboctahedra that share corners with twelve equivalent RbI12 cuboctahedra, faces with six equivalent RbI12 cuboctahedra, faces with four equivalent HgI6 octahedra, and faces with four equivalent AsI6 octahedra. All Rb–I bond lengths are 4.25 Å. Hg2+ is bonded to six equivalent I1- atoms to form HgI6 octahedra that share corners with six equivalent AsI6 octahedra and faces with eight equivalent RbI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–I bond lengths are 3.11 Å. As2+ is bonded to six equivalent I1- atoms to form AsI6 octahedra that share corners with six equivalent HgI6 octahedra and faces with eight equivalent RbI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–I bond lengths are 2.89 Å. I1- is bonded to four equivalent Rb1+, one Hg2+, and one As2+ atom to form a mixture of distorted edge, face, and corner-sharing IRb4HgAs octahedra. The corner-sharing octahedra tilt angles range from 0–60°.