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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TlGeCl3 by Materials Project

TlGeCl3 is Potassium chlorate structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Tl1+ is bonded in a 7-coordinate geometry to nine Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.35–3.91 Å. Ge2+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are one shorter (2.36 Å) and two longer (2.37 Å) Ge–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three equivalent Tl1+ and one Ge2+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Tl1+ and one Ge2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlGeCl3 by Materials Project

TlGeCl3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Tl1+ is bonded to twelve Cl1- atoms to form TlCl12 cuboctahedra that share corners with twelve equivalent TlCl12 cuboctahedra, faces with six equivalent TlCl12 cuboctahedra, and faces with eight equivalent GeCl6 octahedra. There are a spread of Tl–Cl bond distances ranging from 3.59–3.90 Å. Ge2+ is bonded to six Cl1- atoms to form GeCl6 octahedra that share corners with six equivalent GeCl6 octahedra and faces with eight equivalent TlCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Ge–Cl bond distances ranging from 2.45–2.88 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four equivalent Tl1+ and two equivalent Ge2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four equivalent Tl1+ and two equivalent Ge2+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four equivalent Tl1+ and two equivalent Ge2+ atoms.

36 MATERIALS SCIENCE↗