DOI: 10.17188/1719750
title: Materials Data on Ti4Ag2O9 by Materials Project

description: Ti4Ag2O9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.74–2.35 Å. In the second Ti4+ site, 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 33°. There are a spread of Ti–O bond distances ranging from 1.81–2.21 Å. In the third Ti4+ site, 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 33°. There are a spread of Ti–O bond distances ranging from 1.79–2.30 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.74–2.39 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.32 Å) and two longer (2.59 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.41 Å) and two longer (2.48 Å) Ag–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Ag1+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Ti4+ atoms. In the third O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi2Ag2 tetrahedra, corners with four OTi4 trigonal pyramids, an edgeedge with one OTi2Ag2 tetrahedra, and edges with four OTi4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the fifth O2- site, O2- is bonded to two Ti4+ and two equivalent Ag1+ atoms to form distorted OTi2Ag2 tetrahedra that share corners with five OTi2Ag2 tetrahedra, corners with three OTi4 trigonal pyramids, an edgeedge with one OTi2Ag2 tetrahedra, and an edgeedge with one OTi4 trigonal pyramid. In the sixth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one OTi2Ag2 tetrahedra, corners with three OTi4 trigonal pyramids, an edgeedge with one OTi2Ag2 tetrahedra, and edges with two equivalent OTi4 trigonal pyramids. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two equivalent Ag1+ atoms. In the eighth O2- site, O2- is bonded to two Ti4+ and two equivalent Ag1+ atoms to form distorted OTi2Ag2 tetrahedra that share corners with five OTi2Ag2 tetrahedra, corners with six OTi4 trigonal pyramids, an edgeedge with one OTi2Ag2 tetrahedra, and an edgeedge with one OTi4 trigonal pyramid. In the ninth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with five OTi2Ag2 tetrahedra, corners with three OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids.