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DOE OSTI2020

Materials Data on RbVO3 by Materials Project

RbVO3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.48 Å. V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.67–1.84 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+ and two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2V3O8 by Materials Project

Rb2V3O8 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.08 Å. There are two inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the second V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.64 Å) and four longer (2.00 Å) V–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two V+4.67+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two equivalent V+4.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one V+4.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2V2O5 by Materials Project

Rb2V2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.80–3.25 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There is two shorter (1.74 Å) and two longer (2.09 Å) V–O bond length. In the second V4+ site, V4+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.78–1.89 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one V4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Rb1+ and two V4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent V4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbVO3 by Materials Project

RbVO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent O2- atoms to form RbO12 cuboctahedra that share corners with twelve equivalent RbO12 cuboctahedra, faces with six equivalent RbO12 cuboctahedra, and faces with eight equivalent VO6 octahedra. All Rb–O bond lengths are 2.77 Å. V5+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with eight equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All V–O bond lengths are 1.96 Å. O2- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent V5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbV4O10 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↗