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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TlCl3 by Materials Project

TlCl3 is Aluminum trichloride structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one TlCl3 sheet oriented in the (0, 0, 1) direction. Tl3+ is bonded to six Cl1- atoms to form edge-sharing TlCl6 octahedra. All Tl–Cl bond lengths are 2.65 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Tl3+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Tl3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSc(TlCl3)2 by Materials Project

LiSc(TlCl3)2 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent ScCl6 octahedra and faces with eight equivalent TlCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.58 Å. Sc3+ is bonded to six equivalent Cl1- atoms to form ScCl6 octahedra that share corners with six equivalent LiCl6 octahedra and faces with eight equivalent TlCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Cl bond lengths are 2.49 Å. Tl1+ is bonded to twelve equivalent Cl1- atoms to form TlCl12 cuboctahedra that share corners with twelve equivalent TlCl12 cuboctahedra, faces with six equivalent TlCl12 cuboctahedra, faces with four equivalent LiCl6 octahedra, and faces with four equivalent ScCl6 octahedra. All Tl–Cl bond lengths are 3.59 Å. Cl1- is bonded in a distorted linear geometry to one Li1+, one Sc3+, and four equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTlCl3 by Materials Project

KTlCl3 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one TlCl3 framework. In the TlCl3 framework, there are two inequivalent Tl sites. In the first Tl site, Tl is bonded to six equivalent Cl atoms to form corner-sharing TlCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Cl bond lengths are 2.98 Å. In the second Tl site, Tl is bonded to six equivalent Cl atoms to form corner-sharing TlCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Cl bond lengths are 2.63 Å. Cl is bonded in a linear geometry to two Tl atoms.

36 MATERIALS SCIENCE↗