Materials Data on TaNb(AgO3)2 by Materials Project

Abstract

TaNb(AgO3)2 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one TaO6 octahedra and corners with five equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–24°. There are a spread of Ta–O bond distances ranging from 1.92–2.12 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra and corners with five equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 16–24°. There are a spread of Nb–O bond distances ranging from 1.94–2.14 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.45 Å) and one longer (2.50 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.46 Å) and one longer (2.48 Å) Ag–O bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.50–2.79 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ta5+, one Nb5+, and two equivalent Ag1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ta5+, one Nb5+, and two equivalent Ag1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ta5+, one Nb5+, and two Ag1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ta5+, one Nb5+, and two Ag1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ 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 2-coordinate geometry to one Ta5+, one Nb5+, and two equivalent Ag1+ atoms.