Materials Data on CaTlCl3 by Materials Project

Abstract

TlCaCl3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ca2+ is bonded to six Cl1- atoms to form CaCl6 octahedra that share corners with six equivalent CaCl6 octahedra and faces with eight equivalent TlCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ca–Cl bond distances ranging from 2.69–2.71 Å. 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 CaCl6 octahedra. There are a spread of Tl–Cl bond distances ranging from 3.71–3.93 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent Ca2+ and four equivalent Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent Ca2+ and four equivalent Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent Ca2+ and four equivalent Tl1+ atoms.