Materials Data on Cs3CoI4NO3 by Materials Project

Abstract

Cs3CoNO3I4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to three O2- and six I1- atoms. There are one shorter (3.13 Å) and two longer (3.27 Å) Cs–O bond lengths. There are a spread of Cs–I bond distances ranging from 3.91–4.01 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to three O2- and six I1- atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.44 Å. There are a spread of Cs–I bond distances ranging from 4.04–4.24 Å. Co2+ is bonded in a tetrahedral geometry to four I1- atoms. There are a spread of Co–I bond distances ranging from 2.63–2.65 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one N5+ atom. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to four Cs1+ and one Co2+ atom. In the second I1- site, I1- is bonded in a distorted single-bond geometry to five Cs1+ and one Co2+ atom. In the third I1- site, I1- is bonded in a 1-coordinate geometry to five Cs1+ and one Co2+ atom.