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DOE OSTI · 1205526

Materials Data on BaNaBi by Materials Project

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Abstract

NaBaBi crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Na is bonded to four Bi atoms to form a mixture of distorted edge and corner-sharing NaBi4 tetrahedra. There are two shorter (3.33 Å) and two longer (3.40 Å) Na–Bi bond lengths. Ba is bonded in a 5-coordinate geometry to five Bi atoms. There are one shorter (3.65 Å) and four longer (3.68 Å) Ba–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to six equivalent Na and three equivalent Ba atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to three equivalent Na and six equivalent Ba atoms.

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36 MATERIALS SCIENCEBa-Bi-NaBaNaBicrystal structure

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2020-07-15. Materials Data on BaNaBi by Materials Project. https://doi.org/10.17188/1205526

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