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DOE OSTI2020

Materials Data on Cr4OF11 by Materials Project

Cr4OF11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Cr+3.25+ sites. In the first 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 1.93–1.95 Å. In the second 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 32–38°. The Cr–O bond length is 1.84 Å. There are a spread of Cr–F bond distances ranging from 1.94–1.99 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 35–38°. There are a spread of Cr–F bond distances ranging from 1.93–1.95 Å. 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 32–38°. The Cr–O bond length is 1.84 Å. There are a spread of Cr–F bond distances ranging from 1.94–1.99 Å. O2- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. There are eleven 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.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Cr4OF11 by Materials Project

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 1.93–1.99 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 is two shorter (1.94 Å) and four longer (1.95 Å) Cr–F bond length. 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 37–38°. There is three shorter (1.94 Å) and three 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 35–39°. The Cr–O bond length is 1.83 Å. There are a spread of Cr–F bond distances ranging from 1.94–2.01 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 35–39°. The Cr–O bond length is 1.83 Å. There are a spread of Cr–F bond distances ranging from 1.94–2.00 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 three shorter (1.94 Å) and three 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 1.93–1.99 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 35–38°. 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.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Cr4OF11 by Materials Project

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 34–39°. The Cr–O bond length is 1.84 Å. There are a spread of Cr–F bond distances ranging from 1.93–1.99 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 three shorter (1.94 Å) and three longer (1.95 Å) Cr–F bond length. In the fourth 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 34–39°. There are a spread of Cr–F bond distances ranging from 1.94–1.96 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 35–39°. The Cr–O bond length is 1.84 Å. There are a spread of Cr–F bond distances ranging from 1.94–1.99 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 35–39°. There are a spread of Cr–F bond distances ranging from 1.94–1.96 Å. 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 1.93–1.99 Å. In the eighth 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 1.84 Å. There are a spread of Cr–F bond distances ranging from 1.94–1.99 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.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Cr4OF11 by Materials Project

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.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Cr4OF11 by Materials Project

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 1.84 Å. There are a spread of Cr–F bond distances ranging from 1.94–2.00 Å. In the second 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 1.84 Å. There are a spread of Cr–F bond distances ranging from 1.94–1.99 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 34–38°. There are a spread of Cr–F bond distances ranging from 1.94–1.96 Å. 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 34–39°. The Cr–O bond length is 1.84 Å. There are a spread of Cr–F bond distances ranging from 1.94–2.00 Å. In the fifth 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 34–39°. There are a spread of Cr–F bond distances ranging from 1.94–1.97 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 37–38°. All Cr–F bond lengths are 1.95 Å. 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 36–39°. The Cr–O bond length is 1.84 Å. There are a spread of Cr–F bond distances ranging from 1.94–2.00 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 35–39°. 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.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Cr4OF11 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗

DOE OSTI2020