Materials Data on BaNaZr2F11 by Materials Project

Abstract

BaNaZr2F11 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Na1+ is bonded in a distorted pentagonal pyramidal geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.28–2.42 Å. Ba2+ is bonded in a distorted q6 geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.72–2.85 Å. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.05–2.26 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal non-coplanar geometry to one Na1+ and two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, one Ba2+, and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to one Na1+ and two equivalent Zr4+ atoms. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Zr4+ atom. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Zr4+ atoms.