Materials Data on Ta2I5 by Materials Project

Abstract

Ta2I5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Ta2I5 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to five I atoms. There are a spread of Ta–I bond distances ranging from 2.73–2.99 Å. In the second Ta site, Ta is bonded in a 5-coordinate geometry to five I atoms. There are a spread of Ta–I bond distances ranging from 2.73–3.00 Å. There are five inequivalent I sites. In the first I site, I is bonded in a bent 120 degrees geometry to two Ta atoms. In the second I site, I is bonded in a bent 150 degrees geometry to two Ta atoms. In the third I site, I is bonded in a 2-coordinate geometry to two Ta atoms. In the fourth I site, I is bonded in a 2-coordinate geometry to two Ta atoms. In the fifth I site, I is bonded in a bent 150 degrees geometry to two Ta atoms.