Materials Data on Cs2ZnI4 by Materials Project

Abstract

Cs2ZnI4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Cs–I bond distances ranging from 3.86–4.51 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Cs–I bond distances ranging from 3.87–4.49 Å. In the third Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Cs–I bond distances ranging from 3.86–4.41 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Cs–I bond distances ranging from 4.05–4.42 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Cs–I bond distances ranging from 4.04–4.45 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five I1- atoms. There are a spread of Cs–I bond distances ranging from 4.03–4.24 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a tetrahedral geometry to four I1- atoms. There are a spread of Zn–I bond distances ranging from 2.63–2.65 Å. In the second Zn2+ site, Zn2+ is bonded in a tetrahedral geometry to four I1- atoms. There are a spread of Zn–I bond distances ranging from 2.63–2.65 Å. In the third Zn2+ site, Zn2+ is bonded in a tetrahedral geometry to four I1- atoms. There are a spread of Zn–I bond distances ranging from 2.63–2.65 Å. There are twelve inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to four Cs1+ and one Zn2+ atom. In the second I1- site, I1- is bonded in a 1-coordinate geometry to four Cs1+ and one Zn2+ atom. In the third I1- site, I1- is bonded in a 1-coordinate geometry to four Cs1+ and one Zn2+ atom. In the fourth I1- site, I1- is bonded in a 1-coordinate geometry to three Cs1+ and one Zn2+ atom. In the fifth I1- site, I1- is bonded in a 1-coordinate geometry to four Cs1+ and one Zn2+ atom. In the sixth I1- site, I1- is bonded in a 1-coordinate geometry to four Cs1+ and one Zn2+ atom. In the seventh I1- site, I1- is bonded in a distorted single-bond geometry to three Cs1+ and one Zn2+ atom. In the eighth I1- site, I1- is bonded in a distorted single-bond geometry to four Cs1+ and one Zn2+ atom. In the ninth I1- site, I1- is bonded in a distorted single-bond geometry to four Cs1+ and one Zn2+ atom. In the tenth I1- site, I1- is bonded in a distorted single-bond geometry to four Cs1+ and one Zn2+ atom. In the eleventh I1- site, I1- is bonded in a distorted single-bond geometry to four Cs1+ and one Zn2+ atom. In the twelfth I1- site, I1- is bonded in a distorted single-bond geometry to three Cs1+ and one Zn2+ atom.