Materials Data on TlHgF3 by Materials Project

Abstract

HgTlF3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Hg2+ is bonded to six F1- atoms to form corner-sharing HgF6 octahedra. The corner-sharing octahedra tilt angles range from 20–31°. There are a spread of Hg–F bond distances ranging from 2.29–2.40 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Tl–F bond distances ranging from 2.79–2.96 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Tl–F bond distances ranging from 2.67–3.13 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Hg2+ and two equivalent Tl1+ atoms to form distorted edge-sharing FTl2Hg2 trigonal pyramids. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Hg2+ and two equivalent Tl1+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Hg2+ and two equivalent Tl1+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Hg2+ and two equivalent Tl1+ atoms. In the fifth F1- site, F1- is bonded in a 5-coordinate geometry to two equivalent Hg2+ and two equivalent Tl1+ atoms.