Materials Data on Tl3Cr4AgO14 by Materials Project

Abstract

Cr4AgTl3O14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one AgO6 octahedra and a cornercorner with one CrO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Cr–O bond distances ranging from 1.63–1.80 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent AgO6 octahedra and a cornercorner with one CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Cr–O bond distances ranging from 1.64–1.79 Å. Ag1+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with six CrO4 tetrahedra. There are a spread of Ag–O bond distances ranging from 2.32–2.57 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.73–3.53 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.85–3.18 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr6+ and two Tl1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cr6+, one Ag1+, and two equivalent Tl1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and two Tl1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and two equivalent Tl1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+, one Ag1+, and two Tl1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+, one Ag1+, and one Tl1+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and three Tl1+ atoms.