Materials Data on Au3Br8N3 by Materials Project

Abstract

Au3N3Br8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Au+3.67+ sites. In the first Au+3.67+ site, Au+3.67+ is bonded in a square co-planar geometry to four Br+0.25- atoms. There are two shorter (2.45 Å) and two longer (2.48 Å) Au–Br bond lengths. In the second Au+3.67+ site, Au+3.67+ is bonded in a distorted linear geometry to two Br+0.25- atoms. Both Au–Br bond lengths are 2.38 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 7-coordinate geometry to seven Br+0.25- atoms. There are a spread of N–Br bond distances ranging from 3.56–3.93 Å. In the second N3- site, N3- is bonded in a 4-coordinate geometry to four Br+0.25- atoms. There are two shorter (3.51 Å) and two longer (3.52 Å) N–Br bond lengths. There are four inequivalent Br+0.25- sites. In the first Br+0.25- site, Br+0.25- is bonded in a single-bond geometry to one Au+3.67+ and two N3- atoms. In the second Br+0.25- site, Br+0.25- is bonded in a single-bond geometry to one Au+3.67+ and two N3- atoms. In the third Br+0.25- site, Br+0.25- is bonded in a distorted single-bond geometry to one Au+3.67+ and two equivalent N3- atoms. In the fourth Br+0.25- site, Br+0.25- is bonded in a distorted single-bond geometry to one Au+3.67+ and three equivalent N3- atoms.