Materials Data on Cs4Zn3F10 by Materials Project

Abstract

Cs4Zn3F10 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.09–3.39 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 2.97–3.20 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six F1- atoms to form a mixture of face and corner-sharing ZnF6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Zn–F bond distances ranging from 1.96–2.17 Å. In the second Zn2+ site, Zn2+ is bonded to six F1- atoms to form face-sharing ZnF6 octahedra. There are four shorter (2.07 Å) and two longer (2.08 Å) Zn–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to four Cs1+ and two Zn2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Zn2+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to four Cs1+ and two equivalent Zn2+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to four Cs1+ and two Zn2+ atoms.