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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba(InAu)2 by Materials Project

Ba(AuIn)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba is bonded in a 1-coordinate geometry to seven Au and four In atoms. There are a spread of Ba–Au bond distances ranging from 3.32–3.67 Å. There are a spread of Ba–In bond distances ranging from 3.64–3.74 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to three equivalent Ba, two equivalent Au, and four In atoms. Both Au–Au bond lengths are 2.95 Å. There are a spread of Au–In bond distances ranging from 2.78–2.91 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to four equivalent Ba and five In atoms. There are a spread of Au–In bond distances ranging from 2.87–2.99 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 7-coordinate geometry to two equivalent Ba and five Au atoms. In the second In site, In is bonded to two equivalent Ba and four Au atoms to form a mixture of distorted edge and corner-sharing InBa2Au4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2In3Au by Materials Project

Ba2AuIn3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to three equivalent Au and nine In atoms. There are two shorter (3.54 Å) and one longer (3.57 Å) Ba–Au bond lengths. There are a spread of Ba–In bond distances ranging from 3.58–3.90 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to three equivalent Au and nine In atoms. There are two shorter (3.77 Å) and one longer (3.86 Å) Ba–Au bond lengths. There are a spread of Ba–In bond distances ranging from 3.47–3.83 Å. Au is bonded in a 10-coordinate geometry to six Ba and four In atoms. There are a spread of Au–In bond distances ranging from 2.94–3.21 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 1-coordinate geometry to six Ba, one Au, and three In atoms. There are two shorter (3.03 Å) and one longer (3.14 Å) In–In bond lengths. In the second In site, In is bonded in a distorted bent 120 degrees geometry to six Ba, two equivalent Au, and two In atoms. The In–In bond length is 3.16 Å. In the third In site, In is bonded in a 10-coordinate geometry to six Ba, one Au, and three In atoms.

36 MATERIALS SCIENCE↗