Materials Data on Nb2PdS6 by Materials Project
Nb2PdS6 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Nb2PdS6 sheet oriented in the (2, 0, -1) direction. Nb5+ is bonded to seven S2- atoms to form a mixture of distorted edge and face-sharing NbS7 pentagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.50–2.63 Å. Pd2+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.35 Å) and two longer (2.37 Å) Pd–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Pd2+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Nb5+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Pd2+ atom.