Materials Data on Ag7Sb9O25 by Materials Project

Abstract

Ag7Sb9O25 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are five shorter (2.57 Å) and one longer (2.58 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are three shorter (2.57 Å) and three longer (2.58 Å) Ag–O bond lengths. In the third Ag1+ site, Ag1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.56–2.61 Å. There are five inequivalent Sb+4.78+ sites. In the first Sb+4.78+ site, Sb+4.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.08 Å) and three longer (2.63 Å) Sb–O bond lengths. In the second Sb+4.78+ site, Sb+4.78+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are five shorter (2.00 Å) and one longer (2.01 Å) Sb–O bond lengths. In the third Sb+4.78+ site, Sb+4.78+ is bonded to seven O2- atoms to form SbO7 pentagonal bipyramids that share corners with two SbO6 octahedra, corners with two equivalent SbO7 pentagonal bipyramids, and edges with two equivalent SbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of Sb–O bond distances ranging from 2.00–2.28 Å. In the fourth Sb+4.78+ site, Sb+4.78+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three equivalent SbO6 octahedra and corners with three equivalent SbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are three shorter (2.00 Å) and three longer (2.02 Å) Sb–O bond lengths. In the fifth Sb+4.78+ site, Sb+4.78+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three equivalent SbO6 octahedra and corners with three equivalent SbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There is three shorter (1.99 Å) and three longer (2.00 Å) Sb–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Sb+4.78+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and three Sb+4.78+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ag1+ and two Sb+4.78+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ag1+ and three Sb+4.78+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ag1+ and two Sb+4.78+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ag1+ and two equivalent Sb+4.78+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ag1+ and two Sb+4.78+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ag1+ and two equivalent Sb+4.78+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ag1+ and two Sb+4.78+ atoms.