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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Nb3CoS6 by Materials Project

CoNb3S6 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 CoS6 octahedra, edges with six NbS6 pentagonal pyramids, and a faceface with one CoS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.48 Å) and three longer (2.51 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 CoS6 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. Co2+ is bonded to six equivalent S2- atoms to form CoS6 octahedra that share corners with twelve NbS6 pentagonal pyramids and faces with two equivalent NbS6 pentagonal pyramids. All Co–S bond lengths are 2.37 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three Nb+3.33+ and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2CoS4 by Materials Project

CoNb2S4 is beta indium sulfide-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one CoNb2S4 sheet oriented in the (0, 0, 1) direction. Nb+3.50+ 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. Co1+ is bonded to six equivalent S2- atoms to form edge-sharing CoS6 octahedra. All Co–S bond lengths are 2.26 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Nb+3.50+ and three equivalent Co1+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb4CoS8 by Materials Project

Nb4CoS8 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 CoS6 octahedra and edges with six NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.46 Å) and four longer (2.52 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 CoS6 octahedra. All Nb–S bond lengths are 2.48 Å. Co2+ is bonded to six equivalent S2- atoms to form CoS6 octahedra that share corners with twelve equivalent NbS6 pentagonal pyramids and faces with two equivalent NbS6 pentagonal pyramids. All Co–S bond lengths are 2.36 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Nb+3.50+ and one Co2+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.50+ atoms.

36 MATERIALS SCIENCE↗