Materials Data on Ta3Se12I by Materials Project

Abstract

Ta3Se12I crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent Ta+4.33+ sites. In the first Ta+4.33+ site, Ta+4.33+ is bonded to eight Se1- atoms to form distorted face-sharing TaSe8 hexagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.65–2.75 Å. In the second Ta+4.33+ site, Ta+4.33+ is bonded in a 8-coordinate geometry to eight Se1- atoms. There are four shorter (2.59 Å) and four longer (2.77 Å) Ta–Se bond lengths. There are four inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.33+ and one I1- atom. The Se–I bond length is 3.35 Å. In the second Se1- site, Se1- is bonded in a 2-coordinate geometry to two equivalent Ta+4.33+ and one Se1- atom. The Se–Se bond length is 2.38 Å. In the third Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.33+ atoms. In the fourth Se1- site, Se1- is bonded in a 2-coordinate geometry to two equivalent Ta+4.33+, one Se1-, and two equivalent I1- atoms. Both Se–I bond lengths are 4.01 Å. I1- is bonded in a 4-coordinate geometry to eight Se1- atoms.