Materials Data on NaTl2InF6 by Materials Project

Abstract

NaTl2InF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent InF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.30 Å. Tl1+ is bonded to twelve equivalent F1- atoms to form TlF12 cuboctahedra that share corners with twelve equivalent TlF12 cuboctahedra, faces with six equivalent TlF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent InF6 octahedra. All Tl–F bond lengths are 3.12 Å. In3+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–F bond lengths are 2.11 Å. F1- is bonded in a distorted linear geometry to one Na1+, four equivalent Tl1+, and one In3+ atom.