Materials Data on AgSO3F by Materials Project

Abstract

AgSO3F crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to five O2- and one F1- atom to form AgO5F octahedra that share a cornercorner with one AgO6 octahedra, corners with six SO3F tetrahedra, and edges with two equivalent AgO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Ag–O bond distances ranging from 2.49–2.60 Å. The Ag–F bond length is 2.77 Å. In the second Ag1+ site, Ag1+ is bonded to six O2- atoms to form AgO6 octahedra that share a cornercorner with one AgO5F octahedra, corners with six SO3F tetrahedra, and edges with two equivalent AgO5F octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Ag–O bond distances ranging from 2.49–2.67 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 six AgO5F octahedra. The corner-sharing octahedra tilt angles range from 27–60°. There are a spread of S–O bond distances ranging from 1.44–1.47 Å. The S–F bond length is 1.63 Å. In the second S6+ site, S6+ is bonded to three O2- and one F1- atom to form SO3F tetrahedra that share corners with six AgO5F octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. The S–F bond length is 1.61 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Ag1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ag1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Ag1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ag1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ag1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ 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 distorted single-bond geometry to one Ag1+ and one S6+ atom.