Materials Data on Hg6Sb5Br7 by Materials Project

Abstract

Hg6Sb5Br7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Hg2+ is bonded in a 5-coordinate geometry to two Sb1- and three equivalent Br1- atoms. There are one shorter (2.73 Å) and one longer (2.74 Å) Hg–Sb bond lengths. There are a spread of Hg–Br bond distances ranging from 3.40–3.60 Å. There are three inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded to three equivalent Hg2+, one Sb1-, 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–Sb bond length is 2.92 Å. The Sb–Br bond length is 3.15 Å. In the second Sb1- site, Sb1- is bonded in an octahedral geometry to six equivalent Br1- atoms. All Sb–Br bond lengths are 2.85 Å. In the third Sb1- site, Sb1- is bonded to three equivalent Hg2+ and one Sb1- atom to form corner-sharing SbHg3Sb tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a linear geometry to two equivalent Sb1- atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to three equivalent Hg2+ and one Sb1- atom.