Materials Data on NbMoS3 by Materials Project
NbMoS3 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Nb4+ is bonded to six S2- atoms to form distorted NbS6 octahedra that share corners with six equivalent MoS6 octahedra, edges with six equivalent NbS6 octahedra, and a faceface with one MoS6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Nb–S bond distances ranging from 2.45–2.80 Å. Mo2+ is bonded to six S2- atoms to form MoS6 octahedra that share corners with six equivalent NbS6 octahedra, edges with four equivalent MoS6 octahedra, and a faceface with one NbS6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Mo–S bond distances ranging from 2.35–2.63 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Nb4+ and two equivalent Mo2+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Nb4+ and one Mo2+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo2+ atoms.