Materials Data on AgS2(O3F)2 by Materials Project

Abstract

AgS2(O3F)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with six SO3F tetrahedra. There are four shorter (2.22 Å) and two longer (2.74 Å) Ag–O bond lengths. In the second Ag2+ site, Ag2+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with six SO3F tetrahedra. There are a spread of Ag–O bond distances ranging from 2.20–2.64 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to three O2- and one F1- atom to form SO3F tetrahedra that share corners with three AgO6 octahedra. The corner-sharing octahedra tilt angles range from 37–54°. There is one shorter (1.44 Å) and two longer (1.47 Å) S–O bond length. The S–F bond length is 1.59 Å. In the second S6+ site, S6+ is bonded to three O2- and one F1- atom to form SO3F tetrahedra that share corners with three AgO6 octahedra. The corner-sharing octahedra tilt angles range from 34–51°. There are a spread of S–O bond distances ranging from 1.44–1.48 Å. The S–F bond length is 1.59 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ag2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag2+ and one S6+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S6+ atom.