Materials Data on Na5Zr2F13 by Materials Project

Abstract

Na5Zr2F13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.23–2.59 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.38–2.64 Å. In the third Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are four shorter (2.37 Å) and four longer (2.54 Å) Na–F bond lengths. Zr4+ is bonded to seven F1- atoms to form distorted corner-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.03–2.19 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted square co-planar geometry to two equivalent Na1+ and two equivalent Zr4+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Zr4+ atom.