Materials Data on TiSiAg2O5 by Materials Project

Abstract

TiAg2SiO5 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with four equivalent AgO6 octahedra, corners with four equivalent SiO4 tetrahedra, and edges with four equivalent AgO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There is one shorter (1.71 Å) and four longer (2.00 Å) Ti–O bond length. Ag1+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with two equivalent AgO6 octahedra, corners with four equivalent SiO4 tetrahedra, corners with two equivalent TiO5 trigonal bipyramids, edges with four equivalent AgO6 octahedra, and edges with two equivalent TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are four shorter (2.48 Å) and two longer (2.71 Å) Ag–O bond lengths. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with eight equivalent AgO6 octahedra and corners with four equivalent TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 59°. All Si–O bond lengths are 1.65 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+, two equivalent Ag1+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and four equivalent Ag1+ atoms.