Materials Data on TlCdF3 by Materials Project

Abstract

TlCdF3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Cd2+ is bonded to six F1- atoms to form corner-sharing CdF6 octahedra. The corner-sharing octahedra tilt angles range from 14–23°. There are a spread of Cd–F bond distances ranging from 2.25–2.29 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.81–3.32 Å. In the second Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to six F1- atoms. There are a spread of Tl–F bond distances ranging from 2.80–3.03 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Cd2+ and two equivalent Tl1+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cd2+ and two equivalent Tl1+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cd2+ and three equivalent Tl1+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cd2+ and two equivalent Tl1+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cd2+ and three Tl1+ atoms.