Materials Data on Nb2PdS5 by Materials Project

Abstract

Nb2PdS5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share edges with two equivalent NbS7 pentagonal bipyramids and edges with two equivalent NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.47–2.49 Å. In the second Nb4+ site, Nb4+ is bonded to seven S2- atoms to form distorted NbS7 pentagonal bipyramids that share edges with two equivalent NbS7 pentagonal bipyramids, edges with two equivalent NbS6 pentagonal pyramids, and faces with two equivalent NbS7 pentagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.50–2.75 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four S2- atoms. All Pd–S bond lengths are 2.36 Å. In the second Pd2+ site, Pd2+ is bonded in a distorted square co-planar geometry to four equivalent S2- atoms. All Pd–S bond lengths are 2.47 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Nb4+ and two equivalent Pd2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb4+ and one Pd2+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb4+ and one Pd2+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb4+ atoms.