Materials Data on TiAg2O3 by Materials Project

Abstract

Ag2OTiO2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Ti–O bond distances ranging from 1.85–2.24 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.10 Å) and one longer (2.12 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.30–2.40 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with two equivalent OTi2Ag2 tetrahedra, an edgeedge with one OTi2Ag2 tetrahedra, and edges with two equivalent OTi4 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Ag1+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+ and three Ag1+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ti4+ and two equivalent Ag1+ atoms to form a mixture of distorted edge and corner-sharing OTi2Ag2 tetrahedra.