Materials Data on Mn(NbS2)2 by Materials Project

Abstract

Mn(NbS2)2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Mn(NbS2)2 sheet oriented in the (0, 0, 1) direction. Nb3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.43 Å) and three longer (2.44 Å) Nb–S bond lengths. Mn2+ is bonded to six equivalent S2- atoms to form edge-sharing MnS6 octahedra. All Mn–S bond lengths are 2.34 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Nb3+ and three equivalent Mn2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb3+ atoms.