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Results for “Cr-F-Rb”

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DOE OSTI2020

Materials Data on RbCrF6 by Materials Project

RbCrF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with six equivalent CrF6 octahedra, edges with six equivalent RbF12 cuboctahedra, and faces with two equivalent CrF6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are six shorter (3.03 Å) and six longer (3.18 Å) Rb–F bond lengths. Cr5+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share corners with six equivalent RbF12 cuboctahedra and faces with two equivalent RbF12 cuboctahedra. All Cr–F bond lengths are 1.80 Å. F1- is bonded in a single-bond geometry to two equivalent Rb1+ and one Cr5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2CrF6 by Materials Project

Rb2CrF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, and faces with four equivalent CrF6 octahedra. All Rb–F bond lengths are 3.10 Å. Cr4+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share faces with eight equivalent RbF12 cuboctahedra. All Cr–F bond lengths are 1.87 Å. F1- is bonded in a single-bond geometry to four equivalent Rb1+ and one Cr4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3CrF6 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 Rb3CrF6 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 RbCrF3 by Materials Project

RbCrF3 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Rb1+ is bonded to twelve F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, and faces with eight equivalent CrF6 octahedra. There are a spread of Rb–F bond distances ranging from 3.00–3.12 Å. Cr2+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with six equivalent CrF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cr–F bond distances ranging from 2.04–2.21 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Rb1+ and two equivalent Cr2+ atoms to form a mixture of distorted face, edge, and corner-sharing FRb4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the second F1- site, F1- is bonded in a linear geometry to four equivalent Rb1+ and two equivalent Cr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3CrF7 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 RbCrF5 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↗