Materials Data on Ba5In4Bi5 by Materials Project

Abstract

Ba5In4Bi5 crystallizes in the tetragonal P4nc space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 5-coordinate geometry to four equivalent In and five Bi atoms. All Ba–In bond lengths are 3.72 Å. All Ba–Bi bond lengths are 3.54 Å. In the second Ba site, Ba is bonded in a 5-coordinate geometry to four equivalent In and six Bi atoms. There are a spread of Ba–In bond distances ranging from 3.77–4.15 Å. There are a spread of Ba–Bi bond distances ranging from 3.58–4.25 Å. In is bonded in a 1-coordinate geometry to five Ba, two equivalent In, and three Bi atoms. Both In–In bond lengths are 3.02 Å. There are a spread of In–Bi bond distances ranging from 2.96–3.40 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to five Ba and four equivalent In atoms. In the second Bi site, Bi is bonded in a 7-coordinate geometry to six Ba and two equivalent In atoms.