DOI: 10.17188/1741835
title: Materials Data on Ag3S4(O3F)4 by Materials Project

description: Ag3S4(O3F)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ag+1.33+ sites. In the first Ag+1.33+ site, Ag+1.33+ is bonded to seven O2- atoms to form distorted AgO7 pentagonal bipyramids that share a cornercorner with one AgO6 octahedra, corners with seven SO3F tetrahedra, and edges with two equivalent AgO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of Ag–O bond distances ranging from 2.37–2.94 Å. In the second Ag+1.33+ site, Ag+1.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.40–2.88 Å. In the third Ag+1.33+ site, Ag+1.33+ is bonded to six O2- atoms to form distorted AgO6 octahedra that share a cornercorner with one AgO7 pentagonal bipyramid and corners with six SO3F tetrahedra. There are a spread of Ag–O bond distances ranging from 2.18–2.74 Å. There are four 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 two equivalent AgO6 octahedra and a cornercorner with one AgO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 40–47°. There is one shorter (1.44 Å) and two longer (1.47 Å) S–O bond length. The S–F bond length is 1.60 Å. In the second S6+ site, S6+ is bonded to three O2- and one F1- atom to form SO3F tetrahedra that share corners with two equivalent AgO6 octahedra and corners with three equivalent AgO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–61°. 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. In the third S6+ site, S6+ is bonded to three O2- and one F1- atom to form SO3F tetrahedra that share corners with two equivalent AgO6 octahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of S–O bond distances ranging from 1.44–1.48 Å. The S–F bond length is 1.60 Å. In the fourth S6+ site, S6+ is bonded to three O2- and one F1- atom to form SO3F tetrahedra that share corners with three equivalent AgO7 pentagonal bipyramids. There is one shorter (1.45 Å) and two longer (1.47 Å) S–O bond length. The S–F bond length is 1.60 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag+1.33+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two Ag+1.33+ and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ag+1.33+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ag+1.33+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ag+1.33+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag+1.33+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ag+1.33+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag+1.33+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Ag+1.33+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag+1.33+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ag+1.33+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Ag+1.33+ and one S6+ atom. There are four 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. In the third F1- site, F1- is bonded in a single-bond geometry to one S6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one S6+ atom.