Materials Data on Ta2Se8I by Materials Project

Abstract

(TaSe4)2I crystallizes in the tetragonal I422 space group. The structure is three-dimensional. there are two inequivalent Ta+4.50+ sites. In the first Ta+4.50+ site, Ta+4.50+ is bonded in a 8-coordinate geometry to eight Se1- atoms. There are four shorter (2.62 Å) and four longer (2.73 Å) Ta–Se bond lengths. In the second Ta+4.50+ site, Ta+4.50+ is bonded in a 8-coordinate geometry to eight Se1- atoms. There are four shorter (2.65 Å) and four longer (2.70 Å) Ta–Se bond lengths. There are two inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ atoms. In the second Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ and one I1- atom. The Se–I bond length is 3.33 Å. I1- is bonded in a 4-coordinate geometry to four equivalent Se1- atoms.