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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaNbS2 by Materials Project

NaNbS2 is Tungsten Carbide-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form distorted NaS6 octahedra that share corners with twelve equivalent NbS6 pentagonal pyramids, edges with six equivalent NaS6 octahedra, and faces with two equivalent NbS6 pentagonal pyramids. All Na–S bond lengths are 2.82 Å. Nb3+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with twelve equivalent NaS6 octahedra, edges with six equivalent NbS6 pentagonal pyramids, and faces with two equivalent NaS6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Nb–S bond lengths are 2.52 Å. S2- is bonded to three equivalent Na1+ and three equivalent Nb3+ atoms to form a mixture of distorted corner, edge, and face-sharing SNa3Nb3 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(NbS2)2 by Materials Project

Na(NbS2)2 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Na(NbS2)2 sheet oriented in the (0, 0, 1) direction. Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (2.82 Å) and three longer (2.83 Å) Na–S bond lengths. 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 edge-sharing NbS6 pentagonal pyramids. There are three shorter (2.49 Å) and three longer (2.53 Å) Nb–S bond lengths. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are three shorter (2.49 Å) and three longer (2.53 Å) Nb–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Nb+3.50+ atoms to form a mixture of corner, edge, and face-sharing SNa3Nb3 octahedra. In the second S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Nb+3.50+ atoms to form a mixture of distorted corner, edge, and face-sharing SNa3Nb3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 41°. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Nb+3.50+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Nb+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaNbS6 by Materials Project

NaNbS6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to nine S1- atoms. There are a spread of Na–S bond distances ranging from 2.98–3.39 Å. Nb5+ is bonded in a 9-coordinate geometry to nine S1- atoms. There are a spread of Nb–S bond distances ranging from 2.51–2.75 Å. There are six inequivalent S1- sites. In the first S1- site, S1- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Nb5+, and one S1- atom. The S–S bond length is 2.08 Å. In the second S1- site, S1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Nb5+, and one S1- atom. The S–S bond length is 2.07 Å. In the third S1- site, S1- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Nb5+, and one S1- atom. In the fourth S1- site, S1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Nb5+, and one S1- atom. In the fifth S1- site, S1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Nb5+, and one S1- atom. The S–S bond length is 2.06 Å. In the sixth S1- site, S1- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Nb5+, and one S1- atom.

36 MATERIALS SCIENCE↗