Materials Data on Ba3NaN by Materials Project

Abstract

NaBa3N crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na is bonded to twelve equivalent Ba atoms to form distorted NaBa12 cuboctahedra that share corners with six equivalent NaBa12 cuboctahedra, corners with six equivalent NBa6 octahedra, faces with eight equivalent NaBa12 cuboctahedra, and faces with six equivalent NBa6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are six shorter (4.27 Å) and six longer (4.48 Å) Na–Ba bond lengths. Ba is bonded in a distorted L-shaped geometry to four equivalent Na and two equivalent N atoms. Both Ba–N bond lengths are 2.75 Å. N is bonded to six equivalent Ba atoms to form NBa6 octahedra that share corners with six equivalent NaBa12 cuboctahedra, faces with six equivalent NaBa12 cuboctahedra, and faces with two equivalent NBa6 octahedra.