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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TiClO by Materials Project

TiOCl crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one TiOCl sheet oriented in the (0, 0, 1) direction. Ti3+ is bonded to four equivalent O2- and two equivalent Cl1- atoms to form a mixture of edge and corner-sharing TiCl2O4 octahedra. The corner-sharing octahedral tilt angles are 19°. There are two shorter (2.02 Å) and two longer (2.12 Å) Ti–O bond lengths. Both Ti–Cl bond lengths are 2.41 Å. O2- is bonded in a distorted see-saw-like geometry to four equivalent Ti3+ atoms. Cl1- is bonded in an L-shaped geometry to two equivalent Ti3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti(ClO4)4 by Materials Project

Ti(O4Cl)4 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four Ti(O4Cl)4 clusters. Ti is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ti–O bond distances ranging from 2.08–2.14 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the second O site, O is bonded in a water-like geometry to one Ti and one Cl atom. The O–Cl bond length is 1.52 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the fourth O site, O is bonded in a water-like geometry to one Ti and one Cl atom. The O–Cl bond length is 1.55 Å. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the sixth O site, O is bonded in a water-like geometry to one Ti and one Cl atom. The O–Cl bond length is 1.52 Å. In the seventh O site, O is bonded in a water-like geometry to one Ti and one Cl atom. The O–Cl bond length is 1.54 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the second Cl site, Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗