Materials Data on Ag2NClO3 by Materials Project

Abstract

Ag2NO3Cl 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 four equivalent O2- and three equivalent Cl1- atoms to form distorted AgCl3O4 pentagonal bipyramids that share corners with five equivalent AgCl2O6 hexagonal bipyramids, corners with two equivalent AgCl3O4 pentagonal bipyramids, edges with three equivalent AgCl2O6 hexagonal bipyramids, edges with four equivalent AgCl3O4 pentagonal bipyramids, and a faceface with one AgCl2O6 hexagonal bipyramid. There are two shorter (2.68 Å) and two longer (2.76 Å) Ag–O bond lengths. There are one shorter (2.78 Å) and two longer (2.83 Å) Ag–Cl bond lengths. In the second Ag1+ site, Ag1+ is bonded to six O2- and two equivalent Cl1- atoms to form distorted AgCl2O6 hexagonal bipyramids that share corners with two equivalent AgCl2O6 hexagonal bipyramids, corners with five equivalent AgCl3O4 pentagonal bipyramids, edges with three equivalent AgCl3O4 pentagonal bipyramids, faces with two equivalent AgCl2O6 hexagonal bipyramids, and a faceface with one AgCl3O4 pentagonal bipyramid. There are a spread of Ag–O bond distances ranging from 2.66–2.96 Å. There are one shorter (2.63 Å) and one longer (2.66 Å) Ag–Cl 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. Cl1- is bonded to five Ag1+ atoms to form a mixture of corner and edge-sharing ClAg5 trigonal bipyramids.