Materials Data on Ta3AgO8 by Materials Project

Abstract

Ta3AgO8 is Brookite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–50°. There are a spread of Ta–O bond distances ranging from 1.92–2.09 Å. In the second Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.88–2.35 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–50°. There are a spread of Ta–O bond distances ranging from 1.87–2.38 Å. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.35–2.61 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ta5+ and one Ag1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and one Ag1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Ag1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Ag1+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and one Ag1+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and one Ag1+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms.