Materials Data on Ta2PdSe6 by Materials Project
Ta2PdSe6 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Ta2PdSe6 sheet oriented in the (2, 0, -1) direction. Ta5+ is bonded to seven Se2- atoms to form a mixture of distorted face and edge-sharing TaSe7 pentagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.62–2.77 Å. Pd2+ is bonded in a square co-planar geometry to four Se2- atoms. All Pd–Se bond lengths are 2.49 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pd2+ atom. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ta5+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pd2+ atom.