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DOE OSTI2020

Materials Data on CrBiO4 by Materials Project

CrBiO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Cr5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Cr–O bond lengths are 1.73 Å. Bi3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.42 Å) and four longer (2.50 Å) Bi–O bond lengths. O2- is bonded in a distorted single-bond geometry to one Cr5+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CrBiO4 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↗