Materials Data on Ti4Si2O17 by Materials Project

(Ti2SiO7)4(O2)3 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional and consists of twelve water molecules and one Ti2SiO7 framework. In the Ti2SiO7 framework, there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.82–2.19 Å. In the second Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.83–2.19 Å. Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Ti atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Ti atoms. In the third O site, O is bonded in a bent 150 degrees geometry to one Ti and one Si atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ti and one Si atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ti and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ti and one Si atom. In the seventh O site, O is bonded in a linear geometry to two Ti atoms.