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DOE OSTI2020

Materials Data on V6O13 by Materials Project

V6O13 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.24 Å. In the second V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.23 Å. In the third V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.29 Å. In the fourth V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.29 Å. In the fifth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–28°. There are a spread of V–O bond distances ranging from 1.70–2.16 Å. In the sixth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of V–O bond distances ranging from 1.90–2.03 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three V+4.33+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the sixth O2- site, O2- is bonded to four V+4.33+ atoms to form a mixture of distorted edge and corner-sharing OV4 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.33+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.33+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.33+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.33+ atoms. In the eleventh O2- site, O2- is bonded to four V+4.33+ atoms to form a mixture of distorted edge and corner-sharing OV4 tetrahedra. In the twelfth O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three V+4.33+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on V6O13 by Materials Project

V6O13 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.27 Å. In the second V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.27 Å. In the third V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.30 Å. In the fourth V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.30 Å. In the fifth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 1–27°. There are a spread of V–O bond distances ranging from 1.73–2.06 Å. In the sixth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 1–21°. There are a spread of V–O bond distances ranging from 1.88–2.09 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent V+4.33+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent V+4.33+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three V+4.33+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three V+4.33+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.33+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.33+ atoms. In the twelfth O2- site, O2- is bonded to four V+4.33+ atoms to form a mixture of distorted corner and edge-sharing OV4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four V+4.33+ atoms to form a mixture of distorted corner and edge-sharing OV4 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on V6O13 by Materials Project

V6O13 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.35 Å. In the second V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.31 Å. In the third V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of V–O bond distances ranging from 1.88–2.08 Å. In the fourth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. There are a spread of V–O bond distances ranging from 1.73–2.06 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent V+4.33+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent V+4.33+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four V+4.33+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four V+4.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.33+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on V6O13 by Materials Project

V6O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–26°. There are a spread of V–O bond distances ranging from 1.81–2.05 Å. In the second V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.29 Å. In the third V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.24 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three V+4.33+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent V+4.33+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.33+ atoms. In the fourth O2- site, O2- is bonded to four V+4.33+ atoms to form a mixture of distorted corner and edge-sharing OV4 tetrahedra. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent V+4.33+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on V6O13 by Materials Project

V6O13 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.29 Å. In the second V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.29 Å. In the third V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.22 Å. In the fourth V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.22 Å. In the fifth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–18°. There are a spread of V–O bond distances ranging from 1.78–2.03 Å. In the sixth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–31°. There are a spread of V–O bond distances ranging from 1.72–2.21 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three V+4.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.33+ atoms. In the sixth O2- site, O2- is bonded to four V+4.33+ atoms to form a mixture of distorted edge and corner-sharing OV4 tetrahedra. In the seventh O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three V+4.33+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.33+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.33+ atoms. In the thirteenth O2- site, O2- is bonded to four V+4.33+ atoms to form a mixture of distorted edge and corner-sharing OV4 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on V6O13 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

Materials Data on V6O13 by Materials Project

36 MATERIALS SCIENCE↗