Materials Data on KZrSnF7 by Materials Project

Abstract

KSnZrF7 crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.84–3.16 Å. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.05–2.29 Å. Sn2+ is bonded in a distorted pentagonal planar geometry to five F1- atoms. There are a spread of Sn–F bond distances ranging from 2.17–2.35 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one K1+, one Zr4+, and one Sn2+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two equivalent Zr4+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Sn2+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+, one Zr4+, and one Sn2+ atom. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Zr4+ atoms.