Materials Data on TaI4 by Materials Project
TaI4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one TaI4 cluster. there are two inequivalent Ta4+ sites. In the first Ta4+ site, Ta4+ is bonded to six I1- atoms to form a mixture of edge and face-sharing TaI6 octahedra. There are a spread of Ta–I bond distances ranging from 2.68–2.90 Å. In the second Ta4+ site, Ta4+ is bonded to six I1- atoms to form face-sharing TaI6 octahedra. There are a spread of Ta–I bond distances ranging from 2.67–2.92 Å. There are eight inequivalent I1- sites. In the first I1- site, I1- is bonded in a water-like geometry to two equivalent Ta4+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two Ta4+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two Ta4+ atoms. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Ta4+ atom. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Ta4+ atom. In the sixth I1- site, I1- is bonded in a single-bond geometry to one Ta4+ atom. In the seventh I1- site, I1- is bonded in a 2-coordinate geometry to two Ta4+ atoms. In the eighth I1- site, I1- is bonded in a single-bond geometry to one Ta4+ atom.