Materials Data on Sr4Zn3F14 by Materials Project

Abstract

Sr4Zn3F14 crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.57–2.72 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.50–2.70 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.50–2.71 Å. Zn2+ is bonded to five F1- atoms to form distorted corner-sharing ZnF5 trigonal bipyramids. There are a spread of Zn–F bond distances ranging from 1.99–2.05 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Zn2+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three Sr2+ and one Zn2+ atom. In the third F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Zn2+ atoms. In the fourth F1- site, F1- is bonded to four Sr2+ atoms to form a mixture of distorted edge and corner-sharing FSr4 tetrahedra. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to three Sr2+ and one Zn2+ atom.