Materials Data on TlGeCl3 by Materials Project

Abstract

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.