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DOE OSTI · 1207507

Materials Data on Ca(TbS2)2 by Materials Project

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Abstract

Ca(TbS2)2 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 (2.82 Å) and four longer (3.05 Å) Ca–S bond lengths. Tb3+ is bonded to eight equivalent S2- atoms to form a mixture of distorted corner, edge, and face-sharing TbS8 hexagonal bipyramids. There are a spread of Tb–S bond distances ranging from 2.77–3.02 Å. S2- is bonded to two equivalent Ca2+ and four equivalent Tb3+ atoms to form a mixture of distorted corner, edge, and face-sharing SCa2Tb4 octahedra. The corner-sharing octahedra tilt angles range from 17–50°.

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36 MATERIALS SCIENCECa(TbS2)2Ca-S-Tbcrystal structure

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2020-07-18. Materials Data on Ca(TbS2)2 by Materials Project. https://doi.org/10.17188/1207507

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DOE OSTI2026

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