Materials Data on Ba3GaN3 by Materials Project
Ba3GaN3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ba2+ is bonded to five equivalent N3- atoms to form a mixture of distorted edge and corner-sharing BaN5 trigonal bipyramids. There are a spread of Ba–N bond distances ranging from 2.70–3.11 Å. Ga3+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Ga–N bond lengths are 1.93 Å. N3- is bonded to five equivalent Ba2+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing NBa5Ga octahedra. The corner-sharing octahedra tilt angles range from 16–48°.
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