Materials Data on CsIn3 by Materials Project
CsIn3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 12-coordinate geometry to four equivalent Cs and twelve In atoms. All Cs–Cs bond lengths are 4.24 Å. There are four shorter (4.08 Å) and eight longer (4.32 Å) Cs–In bond lengths. In the second Cs site, Cs is bonded in a 12-coordinate geometry to three Cs and twelve In atoms. The Cs–Cs bond length is 4.20 Å. There are a spread of Cs–In bond distances ranging from 4.24–4.30 Å. There are three inequivalent In sites. In the first In site, In is bonded in a distorted body-centered cubic geometry to four equivalent Cs and four equivalent In atoms. All In–In bond lengths are 2.88 Å. In the second In site, In is bonded in a 10-coordinate geometry to five Cs and five In atoms. There are a spread of In–In bond distances ranging from 2.86–3.20 Å. In the third In site, In is bonded in a 9-coordinate geometry to three Cs and six In atoms. There are one shorter (3.00 Å) and two longer (3.17 Å) In–In bond lengths.