Materials Data on ScTlSe2 by Materials Project
ScTlSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent Se2- atoms to form edge-sharing ScSe6 octahedra. All Sc–Se bond lengths are 2.75 Å. Tl1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. All Tl–Se bond lengths are 3.30 Å. Se2- is bonded to three equivalent Sc3+ and three equivalent Tl1+ atoms to form a mixture of distorted corner and edge-sharing SeSc3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.
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