Materials Data on KInI4 by Materials Project

Abstract

KInI4 crystallizes in the orthorhombic Iba2 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 4.09–4.27 Å. In the second K1+ site, K1+ is bonded in a distorted T-shaped geometry to three I1- atoms. There are a spread of K–I bond distances ranging from 3.45–3.53 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a tetrahedral geometry to four I1- atoms. There are a spread of In–I bond distances ranging from 2.73–2.80 Å. In the second In3+ site, In3+ is bonded in a tetrahedral geometry to four I1- atoms. There are two shorter (2.74 Å) and two longer (2.78 Å) In–I bond lengths. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a water-like geometry to one K1+ and one In3+ atom. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one K1+ and one In3+ atom. In the third I1- site, I1- is bonded in a distorted water-like geometry to two K1+ and one In3+ atom. In the fourth I1- site, I1- is bonded in a distorted single-bond geometry to one K1+ and one In3+ atom. In the fifth I1- site, I1- is bonded in a water-like geometry to one K1+ and one In3+ atom. In the sixth I1- site, I1- is bonded in a single-bond geometry to one K1+ and one In3+ atom.