Materials Data on TaH6C2SeCl5 by Materials Project

Abstract

TaC2H6SeCl5 is Tungsten structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four TaC2H6SeCl5 clusters. Ta5+ is bonded in a distorted octahedral geometry to one Se2- and five Cl1- atoms. The Ta–Se bond length is 2.88 Å. There are a spread of Ta–Cl bond distances ranging from 2.31–2.35 Å. C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one Se2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–Se bond length is 1.96 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ta5+ and two equivalent C2- atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom.