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DOE OSTI · 1330028

Materials Data on Ba3BiN by Materials Project

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Abstract

BiNBa3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded in a linear geometry to four equivalent Bi and two equivalent N atoms. All Ba–Bi bond lengths are 3.97 Å. Both Ba–N bond lengths are 2.81 Å. Bi is bonded to twelve equivalent Ba atoms to form BiBa12 cuboctahedra that share corners with twelve equivalent BiBa12 cuboctahedra, faces with six equivalent BiBa12 cuboctahedra, and faces with eight equivalent NBa6 octahedra. N is bonded to six equivalent Ba atoms to form NBa6 octahedra that share corners with six equivalent NBa6 octahedra and faces with eight equivalent BiBa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCEBa-Bi-NBa3BiNcrystal structure

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2020-07-23. Materials Data on Ba3BiN by Materials Project. https://doi.org/10.17188/1330028

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