Materials Data on Ta3I7 by Materials Project

Abstract

Ta3I7 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Ta3I7 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 4-coordinate geometry to four I atoms. All Ta–I bond lengths are 2.84 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 2.81–3.18 Å. There are five inequivalent I sites. In the first I site, I is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the second I site, I is bonded in a 2-coordinate geometry to two equivalent 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 distorted bent 120 degrees geometry to two equivalent Ta atoms. In the fifth I site, I is bonded in a 2-coordinate geometry to two Ta atoms.