Materials Data on Ti2O7 by Materials Project

Abstract

Ti2O7 is Low Tridymite-like structured and crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two trioxidane molecules and one TiO2 sheet oriented in the (0, 0, 1) direction. In the TiO2 sheet, there are four inequivalent Ti sites. In the first Ti site, Ti is bonded to four O atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.82–1.84 Å. In the second Ti site, Ti is bonded to four O atoms to form corner-sharing TiO4 tetrahedra. There is one shorter (1.82 Å) and three longer (1.83 Å) Ti–O bond length. In the third Ti site, Ti is bonded to four O atoms to form corner-sharing TiO4 tetrahedra. There is two shorter (1.82 Å) and two longer (1.83 Å) Ti–O bond length. In the fourth Ti site, Ti is bonded to four O atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.82–1.84 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Ti atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Ti atoms. In the third O site, O is bonded in a linear geometry to two Ti atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Ti atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Ti atoms. In the sixth O site, O is bonded in a linear geometry to two Ti atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Ti atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Ti atoms.