Materials Data on K2Zr2Cu(OF2)6 by Materials Project

Abstract

K2Zr2Cu(OF2)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 7-coordinate geometry to one O and six F atoms. The K–O bond length is 3.15 Å. There are a spread of K–F bond distances ranging from 2.58–2.86 Å. Zr is bonded to seven F atoms to form edge-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.00–2.23 Å. Cu is bonded in an octahedral geometry to six O atoms. There is four shorter (1.82 Å) and two longer (2.12 Å) Cu–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one K and one Cu atom. In the second O site, O is bonded in a single-bond geometry to one Cu atom. In the third O site, O is bonded in a single-bond geometry to one Cu atom. There are six inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to two equivalent Zr atoms. In the second F site, F is bonded in a distorted water-like geometry to one K and one Zr atom. In the third F site, F is bonded in a distorted bent 120 degrees geometry to one K and one Zr atom. In the fourth F site, F is bonded in a distorted single-bond geometry to one K and one Zr atom. In the fifth F site, F is bonded in a bent 120 degrees geometry to one K and one Zr atom. In the sixth F site, F is bonded in a distorted trigonal non-coplanar geometry to two equivalent K and one Zr atom.