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DOE OSTI2020

Materials Data on Y3TlS6 by Materials Project

YY2TlS4(S)2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of four hydrogen sulfide molecules; two yttrium molecules; and one Y2TlS4 sheet oriented in the (0, 0, 1) direction. In the Y2TlS4 sheet, Y3+ is bonded in a linear geometry to two equivalent S2- atoms. Both Y–S bond lengths are 2.44 Å. Tl3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent S2- atoms. All Tl–S bond lengths are 3.15 Å. S2- is bonded in a distorted linear geometry to one Y3+ and one Tl3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on YTlS2 by Materials Project

YTlS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y3+ is bonded to six equivalent S2- atoms to form YS6 octahedra that share corners with six equivalent TlS6 octahedra, edges with six equivalent YS6 octahedra, and edges with six equivalent TlS6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Y–S bond lengths are 2.77 Å. Tl1+ is bonded to six equivalent S2- atoms to form distorted TlS6 octahedra that share corners with six equivalent YS6 octahedra, edges with six equivalent YS6 octahedra, and edges with six equivalent TlS6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Tl–S bond lengths are 3.26 Å. S2- is bonded to three equivalent Y3+ and three equivalent Tl1+ atoms to form a mixture of distorted corner and edge-sharing SY3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗