Materials Data on Ag2Te4O11 by Materials Project

Abstract

Ag2Te4O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.47–3.17 Å. In the second Ag1+ site, Ag1+ is bonded to eight O2- atoms to form distorted AgO8 hexagonal bipyramids that share a cornercorner with one TeO6 octahedra, a cornercorner with one TeO5 square pyramid, edges with two equivalent AgO8 hexagonal bipyramids, edges with two TeO6 octahedra, and edges with five TeO5 square pyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ag–O bond distances ranging from 2.56–2.81 Å. There are four inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three equivalent TeO6 octahedra, corners with three TeO5 square pyramids, and an edgeedge with one AgO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Te–O bond distances ranging from 1.92–2.00 Å. In the second Te5+ site, Te5+ is bonded to five O2- atoms to form distorted TeO5 square pyramids that share a cornercorner with one AgO8 hexagonal bipyramid, corners with two TeO6 octahedra, a cornercorner with one TeO5 square pyramid, edges with three equivalent AgO8 hexagonal bipyramids, and an edgeedge with one TeO5 square pyramid. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Te–O bond distances ranging from 1.92–2.31 Å. In the third Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share a cornercorner with one AgO8 hexagonal bipyramid, corners with three equivalent TeO6 octahedra, corners with three TeO5 square pyramids, and an edgeedge with one AgO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Te–O bond distances ranging from 1.93–2.02 Å. In the fourth Te5+ site, Te5+ is bonded to five O2- atoms to form TeO5 square pyramids that share corners with four TeO6 octahedra, a cornercorner with one TeO5 square pyramid, and edges with two equivalent AgO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of Te–O bond distances ranging from 1.92–2.14 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ag1+ and two Te5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Te5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ag1+ and two Te5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ag1+ and two Te5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Te5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ag1+ and two equivalent Te5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+ and two Te5+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ag1+ and two Te5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Te5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te5+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and two Te5+ atoms.