Materials Data on Ag2BrNO3 by Materials Project

Abstract

Ag2NO3Br crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six O2- and two equivalent Br1- atoms to form distorted AgBr2O6 hexagonal bipyramids that share corners with two equivalent AgBr2O6 hexagonal bipyramids, corners with five equivalent AgBr3O4 pentagonal bipyramids, edges with three equivalent AgBr3O4 pentagonal bipyramids, faces with two equivalent AgBr2O6 hexagonal bipyramids, and a faceface with one AgBr3O4 pentagonal bipyramid. There are a spread of Ag–O bond distances ranging from 2.67–2.98 Å. There are one shorter (2.71 Å) and one longer (2.73 Å) Ag–Br bond lengths. In the second Ag1+ site, Ag1+ is bonded to four equivalent O2- and three equivalent Br1- atoms to form distorted AgBr3O4 pentagonal bipyramids that share corners with five equivalent AgBr2O6 hexagonal bipyramids, corners with two equivalent AgBr3O4 pentagonal bipyramids, edges with three equivalent AgBr2O6 hexagonal bipyramids, edges with four equivalent AgBr3O4 pentagonal bipyramids, and a faceface with one AgBr2O6 hexagonal bipyramid. There are two shorter (2.71 Å) and two longer (2.75 Å) Ag–O bond lengths. There are two shorter (2.87 Å) and one longer (3.00 Å) Ag–Br bond lengths. N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ag1+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Ag1+ and one N5+ atom. Br1- is bonded to five Ag1+ atoms to form a mixture of distorted edge and corner-sharing BrAg5 trigonal bipyramids.