Materials Data on Cs2In3 by Materials Project

Abstract

Cs2In3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are three inequivalent Cs sites. In the first Cs site, Cs is bonded in a 1-coordinate geometry to five Cs and nine In atoms. There are one shorter (3.79 Å) and four longer (4.25 Å) Cs–Cs bond lengths. There are a spread of Cs–In bond distances ranging from 4.20–4.33 Å. In the second Cs site, Cs is bonded in a 4-coordinate geometry to four equivalent Cs and eight In atoms. There are four shorter (4.01 Å) and four longer (4.39 Å) Cs–In bond lengths. In the third Cs site, Cs is bonded in a 4-coordinate geometry to four equivalent Cs and eight In atoms. There are four shorter (4.01 Å) and four longer (4.57 Å) Cs–In bond lengths. There are three inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to six Cs and five In atoms. There are a spread of In–In bond distances ranging from 2.92–3.24 Å. In the second In site, In is bonded in a 9-coordinate geometry to five Cs and four equivalent In atoms. In the third In site, In is bonded in a 9-coordinate geometry to five Cs and four equivalent In atoms. The In–Cs bond length is 4.20 Å. There are two shorter (3.10 Å) and two longer (3.24 Å) In–In bond lengths.