Materials Data on Ti2C2O9 by Materials Project

Abstract

Ti2C2O9 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ti is bonded to six O atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Ti–O bond distances ranging from 1.83–2.17 Å. There are two inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two equivalent O atoms. Both C–O bond lengths are 1.26 Å. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two equivalent O atoms. Both C–O bond lengths are 1.26 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Ti and one C atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Ti and one C atom. In the third O site, O is bonded in a linear geometry to two equivalent Ti atoms. In the fourth O site, O is bonded in a linear geometry to two equivalent Ti atoms. In the fifth O site, O is bonded in a linear geometry to two equivalent Ti atoms. In the sixth O site, O is bonded in a single-bond geometry to one Ti atom.