Materials Data on K3Zr2NF12 by Materials Project

Abstract

K3Zr2NF12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first 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 2.58–3.00 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.65–3.14 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.59–3.29 Å. There are two 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 2.05–2.43 Å. In the second Zr4+ site, Zr4+ is bonded to six F1- atoms to form distorted edge-sharing ZrF6 pentagonal pyramids. There are four shorter (2.00 Å) and two longer (2.16 Å) Zr–F bond lengths. N1+ is bonded in a single-bond geometry to one F1- atom. The N–F bond length is 1.36 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one K1+ and one N1+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two equivalent Zr4+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one K1+ and two equivalent Zr4+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three K1+ and two equivalent Zr4+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to two K1+ and one Zr4+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to three K1+ and one Zr4+ atom. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Zr4+ atom.