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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TiI4 by Materials Project

TiI4 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two TiI4 ribbons oriented in the (0, 0, 1) direction. Ti4+ is bonded to six I1- atoms to form edge-sharing TiI6 octahedra. There are a spread of Ti–I bond distances ranging from 2.60–2.97 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Ti4+ atom. In the second I1- site, I1- is bonded in a water-like geometry to two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTi2I7 by Materials Project

CsTi2I7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra and edges with six equivalent TiI4 tetrahedra. There are six shorter (4.41 Å) and six longer (4.52 Å) Cs–I bond lengths. Ti3+ is bonded to four I1- atoms to form TiI4 tetrahedra that share a cornercorner with one TiI4 tetrahedra and edges with three equivalent CsI12 cuboctahedra. There are three shorter (2.62 Å) and one longer (2.67 Å) Ti–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to two equivalent Cs1+ and one Ti3+ atom. In the second I1- site, I1- is bonded in a linear geometry to two equivalent Ti3+ atoms.

36 MATERIALS SCIENCE↗