Materials Data on KZrF5 by Materials Project

Abstract

KZrF5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.61–2.83 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.63–2.80 Å. In the third K1+ site, K1+ is bonded in a 12-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.75–3.27 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.02–2.30 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.01–2.23 Å. In the third Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.02–2.23 Å. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Zr4+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two K1+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the fourth F1- site, F1- is bonded to two K1+ and two Zr4+ atoms to form distorted edge-sharing FK2Zr2 tetrahedra. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Zr4+ atom. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Zr4+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to two K1+ and one Zr4+ atom. In the ninth F1- site, F1- is bonded to two K1+ and two Zr4+ atoms to form distorted edge-sharing FK2Zr2 tetrahedra. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and one Zr4+ atom. In the eleventh F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Zr4+ atoms. In the twelfth F1- site, F1- is bonded in a 1-coordinate geometry to two K1+ and one Zr4+ atom. In the thirteenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two equivalent Zr4+ atoms. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and one Zr4+ atom. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms.