Materials Data on NbMoS4 by Materials Project

Abstract

NbMoS4 is Molybdenite-derived structured and crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one NbMoS4 sheet oriented in the (0, 0, 1) direction. Nb5+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share edges with two equivalent NbS6 pentagonal pyramids and edges with four equivalent MoS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.46–2.49 Å. Mo3+ is bonded to six S2- atoms to form distorted MoS6 pentagonal pyramids that share edges with two equivalent MoS6 pentagonal pyramids and edges with four equivalent NbS6 pentagonal pyramids. There are one shorter (2.43 Å) and five longer (2.44 Å) Mo–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Mo3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Mo3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Mo3+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Mo3+ atom.