Materials Data on Ta2PdS6 by Materials Project

Abstract

Ta2PdS6 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Ta2PdS6 sheet oriented in the (2, 0, -1) direction. Ta5+ is bonded to seven S2- atoms to form a mixture of distorted face and edge-sharing TaS7 pentagonal bipyramids. There are six shorter (2.50 Å) and one longer (2.62 Å) Ta–S bond lengths. Pd2+ is bonded in a square co-planar geometry to four S2- atoms. All Pd–S bond lengths are 2.36 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ta5+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pd2+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pd2+ atom.