Materials Data on Cr2Cu3(OF)12 by Materials Project

CrF6CrCu3(O2F)6 crystallizes in the triclinic P-1 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 33–52°. 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 equivalent F atoms to form CuO4F2 octahedra that share corners with two equivalent CrF6 octahedra. The corner-sharing octahedral tilt angles are 39°. There is two shorter (1.90 Å) and two longer (1.91 Å) Cu–O bond length. Both Cu–F bond lengths are 2.28 Å. In the second Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with two equivalent CrF6 octahedra. The corner-sharing octahedral tilt angles are 33°. All Cu–O bond lengths are 1.92 Å. Both Cu–F bond lengths are 2.22 Å. In the third Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with two equivalent CrF6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Cu–O bond lengths are 1.90 Å. Both Cu–F bond lengths are 2.39 Å. There are six 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. In the third 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 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. There are three inequivalent F sites. In the first F site, F is bonded in a distorted 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 distorted bent 120 degrees geometry to one Cr and one Cu atom.