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DOE OSTI2020

Materials Data on TmTlS2 by Materials Project

TmTlS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tm3+ is bonded to six equivalent S2- atoms to form TmS6 octahedra that share corners with six equivalent TlS6 octahedra, edges with six equivalent TmS6 octahedra, and edges with six equivalent TlS6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Tm–S bond lengths are 2.73 Å. Tl1+ is bonded to six equivalent S2- atoms to form distorted TlS6 octahedra that share corners with six equivalent TmS6 octahedra, edges with six equivalent TmS6 octahedra, and edges with six equivalent TlS6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Tl–S bond lengths are 3.25 Å. S2- is bonded to three equivalent Tm3+ and three equivalent Tl1+ atoms to form a mixture of distorted edge and corner-sharing STm3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Tm3TlS6 by Materials Project

TmTm2TlS4(S)2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of four hydrogen sulfide molecules; two thulium molecules; and one Tm2TlS4 sheet oriented in the (0, 0, 1) direction. In the Tm2TlS4 sheet, Tm3+ is bonded in a linear geometry to two equivalent S2- atoms. Both Tm–S bond lengths are 2.41 Å. Tl3+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Tl–S bond lengths are 2.83 Å. S2- is bonded in a linear geometry to one Tm3+ and one Tl3+ atom.

36 MATERIALS SCIENCE↗