Materials Data on Zr2Cu3(O8F7)2 by Materials Project

Abstract

(ZrCuO3F7)2CuO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two CuO10 clusters and one ZrCuO3F7 framework. In each CuO10 cluster, Cu is bonded in an octahedral geometry to six O atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.08 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.21 Å. 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 distorted single-bond geometry to one Cu and one O atom. The O–O bond length is 1.82 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cu atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the ZrCuO3F7 framework, Zr is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Zr–F bond distances ranging from 2.06–2.30 Å. Cu is bonded in a 3-coordinate geometry to three O and three F atoms. There are a spread of Cu–O bond distances ranging from 1.72–2.59 Å. There are a spread of Cu–F bond distances ranging from 1.87–2.43 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cu atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Cu and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Cu and one O atom. There are seven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Zr atom. In the second F site, F is bonded in a water-like geometry to one Zr and one Cu atom. In the third F site, F is bonded in a single-bond geometry to one Zr atom. In the fourth F site, F is bonded in a bent 120 degrees geometry to two equivalent Zr atoms. In the fifth F site, F is bonded in a linear geometry to one Zr and one Cu atom. In the sixth F site, F is bonded in a distorted water-like geometry to one Zr and one Cu atom. In the seventh F site, F is bonded in a single-bond geometry to one Zr atom.