Materials Data on TaNb(AgO3)2 by Materials Project

Abstract

TaNb(AgO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent TaO6 octahedra, and faces with eight equivalent AgO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ta–O bond length. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent NbO6 octahedra, and faces with eight equivalent AgO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and two longer (2.02 Å) Nb–O bond lengths. Ag1+ is bonded to twelve O2- atoms to form AgO12 cuboctahedra that share corners with twelve equivalent AgO12 cuboctahedra, faces with six equivalent AgO12 cuboctahedra, faces with four equivalent TaO6 octahedra, and faces with four equivalent NbO6 octahedra. There are four shorter (2.83 Å) and eight longer (2.84 Å) Ag–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nb5+ and four equivalent Ag1+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ta5+ and four equivalent Ag1+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ta5+, one Nb5+, and four equivalent Ag1+ atoms.