Materials Data on Ca(YbS2)2 by Materials Project
CaYb2S4 is Magnesium tetraboride-derived structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are four shorter (2.83 Å) and four longer (3.19 Å) Ca–S bond lengths. Yb3+ is bonded to eight equivalent S2- atoms to form a mixture of distorted face, edge, and corner-sharing YbS8 hexagonal bipyramids. There are a spread of Yb–S bond distances ranging from 2.84–2.95 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Ca2+ and four equivalent Yb3+ atoms.
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