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Results for “As-Br-K-Rb”

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K2RbAsBr6 by Materials Project

(K)2RbAsBr6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one RbAsBr6 framework. In the RbAsBr6 framework, Rb1+ is bonded to six equivalent Br1- atoms to form RbBr6 octahedra that share corners with six equivalent AsBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Br bond lengths are 3.23 Å. As3+ is bonded to six equivalent Br1- atoms to form AsBr6 octahedra that share corners with six equivalent RbBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All As–Br bond lengths are 2.66 Å. Br1- is bonded in a linear geometry to one Rb1+ and one As3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KRb2AsBr6 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↗