Materials Data on Ba3LiIn11 by Materials Project
LiBa3In11 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded to twelve In atoms to form face-sharing LiIn12 cuboctahedra. There are six shorter (3.05 Å) and six longer (3.12 Å) Li–In bond lengths. Ba is bonded in a 10-coordinate geometry to fourteen In atoms. There are a spread of Ba–In bond distances ranging from 3.70–4.05 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 11-coordinate geometry to one Li, four equivalent Ba, and six In atoms. There are a spread of In–In bond distances ranging from 2.99–3.33 Å. In the second In site, In is bonded in a 12-coordinate geometry to two equivalent Li, two equivalent Ba, and eight In atoms. Both In–In bond lengths are 3.24 Å. In the third In site, In is bonded in a 9-coordinate geometry to six equivalent Ba and three equivalent In atoms.