Materials Data on CsYbSe2 by Materials Project
CsYbSe2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. All Cs–Se bond lengths are 3.64 Å. Yb3+ is bonded to six equivalent Se2- atoms to form edge-sharing YbSe6 octahedra. All Yb–Se bond lengths are 2.96 Å. Se2- is bonded to three equivalent Cs1+ and three equivalent Yb3+ atoms to form a mixture of distorted edge, face, and corner-sharing SeCs3Yb3 octahedra. The corner-sharing octahedra tilt angles range from 0–41°.
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