Materials Data on TlNiF3 by Materials Project

Abstract

TlNiF3 is (Cubic) Perovskite structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with six equivalent NiF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Ni–F bond lengths are 2.07 Å. 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 NiF6 octahedra. There are a spread of Tl–F bond distances ranging from 2.92–2.94 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two equivalent Ni2+ and four equivalent Tl1+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to two equivalent Ni2+ and four equivalent Tl1+ atoms.