Materials Data on MgTlF3 by Materials Project

Abstract

MgTlF3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with six equivalent MgF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are five shorter (2.07 Å) and one longer (2.08 Å) Mg–F bond lengths. Tl1+ is bonded to twelve F1- atoms to form TlF12 cuboctahedra that share corners with twelve equivalent TlF12 cuboctahedra, faces with six equivalent TlF12 cuboctahedra, and faces with eight equivalent MgF6 octahedra. There are a spread of Tl–F bond distances ranging from 2.91–2.95 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two equivalent Mg2+ and four equivalent Tl1+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to two equivalent Mg2+ and four equivalent Tl1+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to two equivalent Mg2+ and four equivalent Tl1+ atoms.