Materials Data on Ba(InAu)2 by Materials Project

Abstract

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.