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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KTiS2 by Materials Project

KTiS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All K–S bond lengths are 3.10 Å. Ti3+ is bonded to six equivalent S2- atoms to form edge-sharing TiS6 octahedra. All Ti–S bond lengths are 2.52 Å. S2- is bonded to three equivalent K1+ and three equivalent Ti3+ atoms to form a mixture of distorted corner and edge-sharing SK3Ti3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTiS2 by Materials Project

KTiS2 is Caswellsilverite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (3.10 Å) and three longer (3.15 Å) K–S bond lengths. Ti3+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are three shorter (2.51 Å) and three longer (2.52 Å) Ti–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent K1+ and three equivalent Ti3+ atoms to form distorted edge-sharing SK3Ti3 octahedra. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent K1+ and three equivalent Ti3+ atoms.

36 MATERIALS SCIENCE↗