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DOE OSTI2020

Materials Data on BaN by Materials Project

BaN is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent N2- atoms to form a mixture of edge and corner-sharing BaN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–N bond lengths are 2.86 Å. N2- is bonded to six equivalent Ba2+ atoms to form a mixture of edge and corner-sharing NBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on BaCN2 by Materials Project

BaCN2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent N3- atoms to form edge-sharing BaN6 octahedra. All Ba–N bond lengths are 2.84 Å. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.24 Å. N3- is bonded to three equivalent Ba2+ and one C4+ atom to form a mixture of distorted edge and corner-sharing NBa3C tetrahedra.

36 MATERIALS SCIENCE↗