Materials Data on Tl(FeTe)3 by Materials Project

Abstract

TlFe3Te3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 10-coordinate geometry to six Fe and four Te atoms. There are two shorter (2.50 Å) and four longer (2.58 Å) Fe–Fe bond lengths. There are a spread of Fe–Te bond distances ranging from 2.66–2.68 Å. In the second Fe site, Fe is bonded in a 10-coordinate geometry to six Fe and four Te atoms. There are one shorter (2.50 Å) and two longer (2.58 Å) Fe–Fe bond lengths. There are a spread of Fe–Te bond distances ranging from 2.66–2.68 Å. In the third Fe site, Fe is bonded in a 10-coordinate geometry to six Fe and four Te atoms. There are a spread of Fe–Te bond distances ranging from 2.66–2.68 Å. Tl is bonded in a distorted trigonal planar geometry to nine Te atoms. There are a spread of Tl–Te bond distances ranging from 3.46–3.61 Å. There are three inequivalent Te sites. In the first Te site, Te is bonded in a 5-coordinate geometry to four Fe and three equivalent Tl atoms. In the second Te site, Te is bonded in a 7-coordinate geometry to four Fe and three equivalent Tl atoms. In the third Te site, Te is bonded in a 7-coordinate geometry to four Fe and three equivalent Tl atoms.