Materials Data on NaZr2CuF11 by Materials Project

Abstract

NaZr2CuF11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.23–2.74 Å. Zr4+ is bonded in a 3-coordinate geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 1.67–2.62 Å. Cu2+ is bonded in a 2-coordinate geometry to six F1- atoms. There are a spread of Cu–F bond distances ranging from 1.69–2.62 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to one Na1+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Zr4+ and one Cu2+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, one Zr4+, one Cu2+, and one F1- atom. The F–F bond length is 1.95 Å. In the fourth F1- site, F1- is bonded in a distorted water-like geometry to one Na1+ and one Zr4+ atom. In the fifth F1- site, F1- is bonded in a distorted linear geometry to one Zr4+ and one Cu2+ atom. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Zr4+ and two equivalent F1- atoms.