Materials Data on Ba6Na16N by Materials Project

Abstract

Na16Ba6N crystallizes in the cubic Im-3m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 10-coordinate geometry to eight Na and two equivalent Ba atoms. There are a spread of Na–Na bond distances ranging from 3.54–3.78 Å. Both Na–Ba bond lengths are 4.30 Å. In the second Na site, Na is bonded to six equivalent Na and six equivalent Ba atoms to form NaBa6Na6 cuboctahedra that share corners with six equivalent NaBa6Na6 cuboctahedra, faces with six equivalent NaBa6Na6 cuboctahedra, and faces with two equivalent NBa6 octahedra. All Na–Ba bond lengths are 4.39 Å. Ba is bonded in a single-bond geometry to eight Na and one N atom. The Ba–N bond length is 2.84 Å. N is bonded to six equivalent Ba atoms to form NBa6 octahedra that share faces with eight equivalent NaBa6Na6 cuboctahedra.