Materials Data on KZrTl2OF5 by Materials Project

Abstract

KZrTl2OF5 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. K1+ is bonded to one O2- and five F1- atoms to form KOF5 octahedra that share corners with six equivalent ZrOF5 octahedra and faces with eight equivalent TlO2F10 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. The K–O bond length is 2.65 Å. There are four shorter (2.54 Å) and one longer (2.64 Å) K–F bond lengths. Zr4+ is bonded to one O2- and five F1- atoms to form ZrOF5 octahedra that share corners with six equivalent KOF5 octahedra and faces with eight equivalent TlO2F10 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. The Zr–O bond length is 1.91 Å. There are four shorter (2.08 Å) and one longer (2.25 Å) Zr–F bond lengths. Tl1+ is bonded to two equivalent O2- and ten F1- atoms to form TlO2F10 cuboctahedra that share corners with twelve equivalent TlO2F10 cuboctahedra, faces with six equivalent TlO2F10 cuboctahedra, faces with four equivalent KOF5 octahedra, and faces with four equivalent ZrOF5 octahedra. Both Tl–O bond lengths are 3.27 Å. There are a spread of Tl–F bond distances ranging from 3.20–3.42 Å. O2- is bonded in a 2-coordinate geometry to one K1+, one Zr4+, and four equivalent Tl1+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to one K1+, one Zr4+, and four equivalent Tl1+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to one K1+, one Zr4+, and four equivalent Tl1+ atoms.