Materials Data on TlSb3F18 by Materials Project

Abstract

TlSb3F18 crystallizes in the trigonal P-3 space group. The structure is two-dimensional and consists of one TlSb3F18 sheet oriented in the (0, 0, 1) direction. Tl3+ is bonded in a 6-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.25–2.69 Å. Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.88–2.01 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to one Tl3+ and one Sb5+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Tl3+ and one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Tl3+ and one Sb5+ atom.