Materials Data on TiI2O7 by Materials Project

Abstract

TiO7I2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is one-dimensional and consists of two TiO7I2 ribbons oriented in the (0, 0, 1) direction. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ti–O bond distances ranging from 1.76–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one I5+ atom. The O–I bond length is 1.88 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+ and one I5+ atom. The O–I bond length is 1.88 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.80 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.