Materials Data on NaTi2SiO9 by Materials Project

Abstract

(NaTi2SiO8)2O2 crystallizes in the tetragonal P4_2/mcm space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one NaTi2SiO8 framework. In the NaTi2SiO8 framework, Na is bonded in a 6-coordinate geometry to six O atoms. There are four shorter (2.49 Å) and two longer (2.80 Å) Na–O bond lengths. Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.82–2.35 Å. Si is bonded in a tetrahedral geometry to four equivalent O atoms. All Si–O bond lengths are 1.64 Å. There are four 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 linear geometry to two equivalent Ti atoms. In the third O site, O is bonded in a linear geometry to two equivalent Na atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Ti, and one Si atom.