Materials Data on Mn(NbS2)2 by Materials Project

Mn(NbS2)2 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing NbS6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Nb–S bond distances ranging from 2.48–2.65 Å. In the second Nb3+ site, Nb3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing NbS6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Nb–S bond distances ranging from 2.52–2.57 Å. Mn2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Mn–S bond distances ranging from 2.35–3.16 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Nb3+ and one Mn2+ atom. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Nb3+ and two equivalent Mn2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Nb3+ and two equivalent Mn2+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five Nb3+ and one Mn2+ atom.