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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mn(NbS2)2 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn(NbS2)2 by Materials Project

Mn(NbS2)2 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 NbS6 octahedra that share corners with three equivalent NbS7 pentagonal bipyramids, edges with four equivalent NbS6 octahedra, and edges with two equivalent NbS7 pentagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.51–2.61 Å. In the second Nb3+ site, Nb3+ is bonded to seven S2- atoms to form distorted NbS7 pentagonal bipyramids that share corners with three equivalent NbS6 octahedra, edges with two equivalent NbS6 octahedra, and edges with four equivalent NbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 9–42°. There are a spread of Nb–S bond distances ranging from 2.55–2.72 Å. Mn2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Mn–S bond distances ranging from 2.49–2.81 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Nb3+ and two equivalent Mn2+ atoms to form distorted edge-sharing SMn2Nb4 octahedra. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three 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 rectangular see-saw-like geometry to three Nb3+ and one Mn2+ atom.

36 MATERIALS SCIENCE↗