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DOE OSTI2020

Materials Data on RbYbS2 by Materials Project

RbYbS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent S2- atoms to form distorted RbS6 octahedra that share corners with six equivalent YbS6 octahedra, edges with six equivalent RbS6 octahedra, and edges with six equivalent YbS6 octahedra. The corner-sharing octahedral tilt angles are 13°. All Rb–S bond lengths are 3.37 Å. Yb3+ is bonded to six equivalent S2- atoms to form YbS6 octahedra that share corners with six equivalent RbS6 octahedra, edges with six equivalent RbS6 octahedra, and edges with six equivalent YbS6 octahedra. The corner-sharing octahedral tilt angles are 13°. All Yb–S bond lengths are 2.83 Å. S2- is bonded to three equivalent Rb1+ and three equivalent Yb3+ atoms to form a mixture of distorted corner and edge-sharing SRb3Yb3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Rb(YbS2)3 by Materials Project

YbRb(YbS2)2(S)2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of four hydrogen sulfide molecules; two ytterbium molecules; and one Rb(YbS2)2 sheet oriented in the (0, 0, 1) direction. In the Rb(YbS2)2 sheet, Rb1+ is bonded in a square co-planar geometry to four equivalent S+1.33- atoms. All Rb–S bond lengths are 3.29 Å. Yb+2.33+ is bonded in a linear geometry to two equivalent S+1.33- atoms. Both Yb–S bond lengths are 2.62 Å. S+1.33- is bonded in a 3-coordinate geometry to one Rb1+, one Yb+2.33+, and one S+1.33- atom. The S–S bond length is 2.10 Å.

36 MATERIALS SCIENCE↗