DOI: 10.17188/1706043
title: Materials Data on Cr2Cu3(OF)12 by Materials Project

description: CrF6CrCu3(O2F)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one chromium hexafluoride molecule and one CrCu3(O2F)6 framework. In the CrCu3(O2F)6 framework, Cr is bonded to six F atoms to form CrF6 octahedra that share corners with six CuO4F2 octahedra. The corner-sharing octahedra tilt angles range from 29–47°. There are a spread of Cr–F bond distances ranging from 1.85–1.89 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to four O and two F atoms to form CuO4F2 octahedra that share corners with two equivalent CrF6 octahedra. The corner-sharing octahedra tilt angles range from 36–37°. There are a spread of Cu–O bond distances ranging from 1.92–1.95 Å. Both Cu–F bond lengths are 2.22 Å. In the second Cu site, Cu is bonded to four O and two F atoms to form CuO4F2 octahedra that share corners with two equivalent CrF6 octahedra. The corner-sharing octahedra tilt angles range from 29–31°. All Cu–O bond lengths are 1.92 Å. There are one shorter (2.20 Å) and one longer (2.21 Å) Cu–F bond lengths. In the third Cu site, Cu is bonded to four O and two F atoms to form CuO4F2 octahedra that share corners with two equivalent CrF6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Cu–O bond distances ranging from 1.89–1.91 Å. There are one shorter (2.26 Å) and one longer (2.45 Å) Cu–F bond lengths. There are twelve inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Cu and one O atom. The O–O bond length is 1.29 Å. In the second O site, O is bonded in a 2-coordinate geometry to one Cu and one O atom. The O–O bond length is 1.29 Å. In the third O site, O is bonded in a 2-coordinate geometry to one Cu and one O atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Cu and one O atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Cu and one O atom. The O–O bond length is 1.29 Å. In the sixth O site, O is bonded in a 2-coordinate geometry to one Cu and one O atom. The O–O bond length is 1.29 Å. In the seventh O site, O is bonded in a 2-coordinate geometry to one Cu and one O atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Cu and one O atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one Cu and one O atom. The O–O bond length is 1.29 Å. In the tenth O site, O is bonded in a 2-coordinate geometry to one Cu and one O atom. The O–O bond length is 1.29 Å. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Cu and one O atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Cu and one O atom. There are six inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Cr and one Cu atom. In the second F site, F is bonded in a bent 150 degrees geometry to one Cr and one Cu atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Cr and one Cu atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to one Cr and one Cu atom. In the fifth F site, F is bonded in a distorted bent 120 degrees geometry to one Cr and one Cu atom. In the sixth F site, F is bonded in a distorted single-bond geometry to one Cr and one Cu atom.