Materials Data on Rb2ZnCl3 by Materials Project

Abstract

Rb2ZnCl3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent Rb sites. In the first Rb site, Rb is bonded in a 6-coordinate geometry to one Zn and five Cl atoms. The Rb–Zn bond length is 3.67 Å. There are a spread of Rb–Cl bond distances ranging from 3.24–3.64 Å. In the second Rb site, Rb is bonded in a 3-coordinate geometry to three Cl atoms. There are a spread of Rb–Cl bond distances ranging from 3.16–3.40 Å. In the third Rb site, Rb is bonded in a 4-coordinate geometry to one Zn and four Cl atoms. The Rb–Zn bond length is 3.62 Å. There are a spread of Rb–Cl bond distances ranging from 3.15–3.56 Å. In the fourth Rb site, Rb is bonded in a 5-coordinate geometry to five Cl atoms. There are a spread of Rb–Cl bond distances ranging from 3.11–3.55 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 3-coordinate geometry to two Rb atoms. In the second Zn site, Zn is bonded in a tetrahedral geometry to four Cl atoms. There are one shorter (2.29 Å) and three longer (2.31 Å) Zn–Cl bond lengths. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted single-bond geometry to three Rb and one Zn atom. In the second Cl site, Cl is bonded in a 1-coordinate geometry to one Rb and one Zn atom. In the third Cl site, Cl is bonded to four Rb atoms to form distorted corner-sharing ClRb4 tetrahedra. In the fourth Cl site, Cl is bonded in a 1-coordinate geometry to two Rb and one Zn atom. In the fifth Cl site, Cl is bonded in a 4-coordinate geometry to four Rb atoms. In the sixth Cl site, Cl is bonded in a distorted single-bond geometry to three Rb and one Zn atom.