Materials Data on Ti3O7 by Materials Project

Abstract

Ti3O7 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Ti3O7 sheets oriented in the (1, 0, 0) direction. there are three 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 1.81–2.41 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 1.80–2.38 Å. In the third 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 1.84–2.23 Å. There are seven 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 120 degrees geometry to two Ti atoms. In the third O site, O is bonded in a distorted single-bond geometry to two Ti atoms. In the fourth O site, O is bonded in a single-bond geometry to one Ti atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ti atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to four Ti atoms. In the seventh O site, O is bonded to four Ti atoms to form distorted corner-sharing OTi4 trigonal pyramids.