Materials Data on TaZn2AgO6 by Materials Project

Abstract

TaAgZn2O6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ta–O bond distances ranging from 1.95–2.05 Å. Ag3+ is bonded in a distorted square co-planar geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.00–2.75 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.07–2.69 Å. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 1.99–2.70 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+, one Ag3+, and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ta5+, one Ag3+, and three Zn2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and two Zn2+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ag3+ and two Zn2+ atoms to form corner-sharing OZn2Ag2 tetrahedra.