Materials Data on Ba2AlIn3 by Materials Project
Ba2In3Al 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 nine In and three equivalent Al atoms. There are a spread of Ba–In bond distances ranging from 3.54–3.95 Å. There are one shorter (3.63 Å) and two longer (3.93 Å) Ba–Al bond lengths. In the second Ba site, Ba is bonded in a 12-coordinate geometry to nine In and three equivalent Al atoms. There are a spread of Ba–In bond distances ranging from 3.51–3.93 Å. There are two shorter (3.54 Å) and one longer (3.72 Å) Ba–Al bond lengths. There are three inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to six Ba, three In, and one Al atom. There are two shorter (3.08 Å) and one longer (3.17 Å) In–In bond lengths. The In–Al bond length is 2.91 Å. In the second In site, In is bonded in a 10-coordinate geometry to six Ba, two In, and two equivalent Al atoms. The In–In bond length is 3.08 Å. Both In–Al bond lengths are 3.00 Å. In the third In site, In is bonded in a 10-coordinate geometry to six Ba, three In, and one Al atom. The In–Al bond length is 3.02 Å. Al is bonded in a 10-coordinate geometry to six Ba and four In atoms.