Materials Data on InHg6Sb4Br7 by Materials Project

Abstract

Hg6InSb4Br7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Hg2+ is bonded in a 5-coordinate geometry to two Sb+1.50- 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 3.42–3.61 Å. In1+ is bonded in an octahedral geometry to six equivalent Br1- atoms. All In–Br bond lengths are 2.74 Å. There are two inequivalent Sb+1.50- sites. In the first Sb+1.50- site, Sb+1.50- is bonded to three equivalent Hg2+ and one Sb+1.50- atom to form corner-sharing SbHg3Sb tetrahedra. The Sb–Sb bond length is 2.98 Å. In the second Sb+1.50- site, Sb+1.50- is bonded to three equivalent Hg2+, one Sb+1.50-, 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 3.09 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a linear geometry to two equivalent Sb+1.50- atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to three equivalent Hg2+ and one In1+ atom.