Materials Data on Cr4OF11 by Materials Project

Abstract

Cr4OF11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Cr+3.25+ sites. In the first Cr+3.25+ site, Cr+3.25+ is bonded to one O2- and five F1- atoms to form corner-sharing CrOF5 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. The Cr–O bond length is 1.83 Å. There are a spread of Cr–F bond distances ranging from 1.94–1.99 Å. In the second Cr+3.25+ site, Cr+3.25+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of Cr–F bond distances ranging from 1.94–1.96 Å. In the third Cr+3.25+ site, Cr+3.25+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There is two shorter (1.94 Å) and four longer (1.95 Å) Cr–F bond length. In the fourth Cr+3.25+ site, Cr+3.25+ is bonded to one O2- and five F1- atoms to form corner-sharing CrOF5 octahedra. The corner-sharing octahedra tilt angles range from 33–39°. The Cr–O bond length is 1.85 Å. There are a spread of Cr–F bond distances ranging from 1.94–1.99 Å. In the fifth Cr+3.25+ site, Cr+3.25+ is bonded to one O2- and five F1- atoms to form corner-sharing CrOF5 octahedra. The corner-sharing octahedra tilt angles range from 33–39°. The Cr–O bond length is 1.85 Å. There are a spread of Cr–F bond distances ranging from 1.95–1.98 Å. In the sixth Cr+3.25+ site, Cr+3.25+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There is two shorter (1.94 Å) and four longer (1.95 Å) Cr–F bond length. In the seventh Cr+3.25+ site, Cr+3.25+ is bonded to one O2- and five F1- atoms to form corner-sharing CrOF5 octahedra. The corner-sharing octahedra tilt angles range from 34–39°. The Cr–O bond length is 1.83 Å. There are a spread of Cr–F bond distances ranging from 1.94–1.99 Å. In the eighth Cr+3.25+ site, Cr+3.25+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are a spread of Cr–F bond distances ranging from 1.94–1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. There are twenty-two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the nineteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the twentieth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the twenty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the twenty-second F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms.