Materials Data on TiH3CO5 by Materials Project

Abstract

Ti2C2H4O9H2O crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional and consists of eight water molecules and one Ti2C2H4O9 framework. In the Ti2C2H4O9 framework, Ti3+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–26°. There are a spread of Ti–O bond distances ranging from 1.82–2.28 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ti3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ti3+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ti3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti3+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti3+ and one C4+ atom.