Materials Data on ScTlS2 by Materials Project
ScTlS2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent S2- atoms to form edge-sharing ScS6 octahedra. All Sc–S bond lengths are 2.61 Å. Tl1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Tl–S bond lengths are 3.21 Å. S2- is bonded to three equivalent Sc3+ and three equivalent Tl1+ atoms to form a mixture of distorted corner, edge, and face-sharing SSc3Tl3 octahedra. The corner-sharing octahedra tilt angles range from 0–40°.
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