Materials Data on Tl6Si2O7 by Materials Project

Abstract

Tl6Si2O7 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.37–2.90 Å. In the second Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.48–3.04 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Si–O bond lengths are 1.60 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. All Si–O bond lengths are 1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Tl1+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to three equivalent Tl1+ and one Si4+ atom.