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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsTi2Cl7 by Materials Project

CsTi2Cl7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.63–3.88 Å. Ti3+ is bonded to six Cl1- atoms to form a mixture of edge and face-sharing TiCl6 octahedra. There are a spread of Ti–Cl bond distances ranging from 2.31–2.48 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ti3+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ti3+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent Ti3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Cs1+ and two equivalent Ti3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Ti3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTi2Cl7 by Materials Project

CsTi2Cl7 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with two equivalent CsCl12 cuboctahedra, corners with six equivalent TiCl6 octahedra, edges with four equivalent CsCl12 cuboctahedra, edges with four equivalent TiCl6 octahedra, and faces with two equivalent TiCl6 octahedra. The corner-sharing octahedra tilt angles range from 25–49°. There are a spread of Cs–Cl bond distances ranging from 3.71–3.91 Å. Ti3+ is bonded to six Cl1- atoms to form TiCl6 octahedra that share corners with three equivalent CsCl12 cuboctahedra, a cornercorner with one TiCl6 octahedra, edges with two equivalent CsCl12 cuboctahedra, edges with two equivalent TiCl6 octahedra, and a faceface with one CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–Cl bond distances ranging from 2.28–2.51 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Ti3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two equivalent Ti3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Cs1+ and two equivalent Ti3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Cs1+ and two equivalent Ti3+ atoms.

36 MATERIALS SCIENCE↗