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All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Materials Data on TlBr3 by Materials Project

TlBr3 is alpha U structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four thallium(iii) bromide molecules. Tl3+ is bonded in a trigonal planar geometry to three Br1- atoms. There are one shorter (2.53 Å) and two longer (2.55 Å) Tl–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Tl3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Tl3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTlBr3 by Materials Project

KTlBr3 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight kalium molecules and one TlBr3 framework. In the TlBr3 framework, there are two inequivalent Tl sites. In the first Tl site, Tl is bonded to six equivalent Br atoms to form corner-sharing TlBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 3.07 Å. In the second Tl site, Tl is bonded to six equivalent Br atoms to form corner-sharing TlBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 2.80 Å. Br is bonded in a linear geometry to two Tl atoms.

36 MATERIALS SCIENCE↗