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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TiNbS4 by Materials Project

TiNbS4 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two TiNbS4 sheets oriented in the (1, 0, 0) direction. Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share edges with two equivalent TiS6 octahedra and edges with four equivalent NbS6 octahedra. All Ti–S bond lengths are 2.44 Å. Nb4+ is bonded to six S2- atoms to form NbS6 octahedra that share edges with two equivalent NbS6 octahedra and edges with four equivalent TiS6 octahedra. There are two shorter (2.47 Å) and four longer (2.49 Å) Nb–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to one Ti4+ and two equivalent Nb4+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent Ti4+ and one Nb4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti(NbS2)4 by Materials Project

Ti(NbS2)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with twelve equivalent NbS6 pentagonal pyramids and faces with two equivalent NbS6 pentagonal pyramids. All Ti–S bond lengths are 2.45 Å. There are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ 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 TiS6 octahedra. All Nb–S bond lengths are 2.51 Å. In the second Nb3+ site, Nb3+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with four equivalent TiS6 octahedra and edges with six NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 47°. There are two shorter (2.46 Å) and four longer (2.53 Å) Nb–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+ and three Nb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti(NbS2)3 by Materials Project

Ti(NbS2)3 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with twelve NbS6 pentagonal pyramids and faces with two equivalent NbS6 pentagonal pyramids. All Ti–S bond lengths are 2.47 Å. There are two inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with six equivalent TiS6 octahedra and edges with six equivalent NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. All Nb–S bond lengths are 2.50 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with three equivalent TiS6 octahedra, edges with six NbS6 pentagonal pyramids, and a faceface with one TiS6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are three shorter (2.50 Å) and three longer (2.51 Å) Nb–S bond lengths. S2- is bonded to one Ti4+ and three Nb+2.67+ atoms to form a mixture of distorted corner, edge, and face-sharing STiNb3 trigonal pyramids.

36 MATERIALS SCIENCE↗