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DOE OSTI · 1330014

Materials Data on Ba3PN by Materials Project

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Abstract

Ba3PN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded in a linear geometry to four equivalent P3- and two equivalent N3- atoms. All Ba–P bond lengths are 3.85 Å. Both Ba–N bond lengths are 2.73 Å. P3- is bonded to twelve equivalent Ba2+ atoms to form PBa12 cuboctahedra that share corners with twelve equivalent PBa12 cuboctahedra, faces with six equivalent PBa12 cuboctahedra, and faces with eight equivalent NBa6 octahedra. N3- is bonded to six equivalent Ba2+ atoms to form NBa6 octahedra that share corners with six equivalent NBa6 octahedra and faces with eight equivalent PBa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCEBa-N-PBa3PNcrystal structure

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2020-07-23. Materials Data on Ba3PN by Materials Project. https://doi.org/10.17188/1330014

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