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DOE OSTI2020

Materials Data on BaIn4 by Materials Project

BaIn4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to sixteen In atoms. There are eight shorter (3.85 Å) and eight longer (3.98 Å) Ba–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent In atoms. All In–In bond lengths are 3.01 Å. In the second In site, In is bonded in a 9-coordinate geometry to four equivalent Ba and five In atoms. The In–In bond length is 2.86 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ba2In by Materials Project

Ba2In is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 3-coordinate geometry to three equivalent In atoms. There are one shorter (3.73 Å) and two longer (3.79 Å) Ba–In bond lengths. In the second Ba site, Ba is bonded to four equivalent In atoms to form a mixture of distorted edge and corner-sharing BaIn4 tetrahedra. There are a spread of Ba–In bond distances ranging from 3.61–3.68 Å. In is bonded in a 7-coordinate geometry to seven Ba atoms.

36 MATERIALS SCIENCE↗