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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mn(NbS2)3 by Materials Project

MnNb3S6 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with three equivalent MnS6 octahedra, edges with six NbS6 pentagonal pyramids, and a faceface with one MnS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.49 Å) and three longer (2.52 Å) Nb–S bond lengths. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with six equivalent MnS6 octahedra and edges with six equivalent NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. All Nb–S bond lengths are 2.49 Å. Mn2+ is bonded to six equivalent S2- atoms to form MnS6 octahedra that share corners with twelve NbS6 pentagonal pyramids and faces with two equivalent NbS6 pentagonal pyramids. All Mn–S bond lengths are 2.49 Å. S2- is bonded in a rectangular see-saw-like geometry to three Nb+3.33+ and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn(NbS2)4 by Materials Project

Mn(NbS2)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with four equivalent MnS6 octahedra and edges with six NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.47 Å) and four longer (2.51 Å) Nb–S bond lengths. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share edges with six equivalent NbS6 pentagonal pyramids and faces with two equivalent MnS6 octahedra. All Nb–S bond lengths are 2.50 Å. Mn2+ is bonded to six equivalent S2- atoms to form MnS6 octahedra that share corners with twelve equivalent NbS6 pentagonal pyramids and faces with two equivalent NbS6 pentagonal pyramids. All Mn–S bond lengths are 2.48 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.50+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Nb+3.50+ and one Mn2+ atom.

36 MATERIALS SCIENCE↗
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↗