Materials Data on Ba3Sc4 by Materials Project
Ba3Sc4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a body-centered cubic geometry to eight Sc atoms. There are six shorter (3.68 Å) and two longer (3.82 Å) Ba–Sc bond lengths. In the second Ba site, Ba is bonded in a 7-coordinate geometry to ten Sc atoms. There are a spread of Ba–Sc bond distances ranging from 3.55–4.07 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a body-centered cubic geometry to seven Ba and one Sc atom. The Sc–Sc bond length is 3.13 Å. In the second Sc site, Sc is bonded in a 11-coordinate geometry to seven Ba and four Sc atoms. All Sc–Sc bond lengths are 3.49 Å.
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