Materials Data on Hg6BiSb4Br7 by Materials Project

Abstract

Hg6Sb4BiBr7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Hg2+ is bonded in a 5-coordinate geometry to two Sb2- and three equivalent Br1- atoms. There are one shorter (2.73 Å) and one longer (2.75 Å) Hg–Sb bond lengths. There are a spread of Hg–Br bond distances ranging from 3.41–3.57 Å. Bi3+ is bonded in an octahedral geometry to six equivalent Br1- atoms. All Bi–Br bond lengths are 2.90 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded to three equivalent Hg2+ and one Sb2- atom to form corner-sharing SbHg3Sb tetrahedra. The Sb–Sb bond length is 2.92 Å. In the second Sb2- site, Sb2- is bonded to three equivalent Hg2+, one Sb2-, and one Br1- atom to form distorted SbHg3SbBr trigonal bipyramids that share corners with three equivalent SbHg3Sb tetrahedra and a cornercorner with one SbHg3SbBr trigonal bipyramid. The Sb–Br bond length is 3.15 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to three equivalent Hg2+ and one Bi3+ atom. In the second Br1- site, Br1- is bonded in a linear geometry to two equivalent Sb2- atoms.