Materials Data on AgSO4 by Materials Project

Abstract

AgSO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded to six O2- atoms to form distorted AgO6 octahedra that share a cornercorner with one AgO6 octahedra, corners with six SO4 tetrahedra, and edges with two equivalent AgO6 octahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Ag–O bond distances ranging from 2.24–2.70 Å. In the second Ag2+ site, Ag2+ is bonded to six O2- atoms to form distorted AgO6 octahedra that share a cornercorner with one AgO6 octahedra, corners with six SO4 tetrahedra, and edges with two equivalent AgO6 octahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Ag–O bond distances ranging from 2.17–2.63 Å. In the third Ag2+ site, Ag2+ is bonded to six O2- atoms to form distorted AgO6 octahedra that share corners with six SO4 tetrahedra and an edgeedge with one AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.17–2.59 Å. In the fourth Ag2+ site, Ag2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.21–2.83 Å. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four AgO6 octahedra. The corner-sharing octahedra tilt angles range from 35–58°. There is three shorter (1.48 Å) and one longer (1.53 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with five AgO6 octahedra. The corner-sharing octahedra tilt angles range from 36–55°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six AgO6 octahedra. The corner-sharing octahedra tilt angles range from 46–74°. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent AgO6 octahedra. The corner-sharing octahedra tilt angles range from 50–70°. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ag2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two 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 bent 150 degrees geometry to one Ag2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ag2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag2+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ag2+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag2+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ag2+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ag2+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Ag2+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ag2+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ag2+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ag2+ and one S6+ atom.