Materials Data on Ba6Ga5N by Materials Project
Ba6Ga5N crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ba is bonded in a distorted single-bond geometry to five Ga and one N atom. There are a spread of Ba–Ga bond distances ranging from 3.50–3.72 Å. The Ba–N bond length is 2.77 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six equivalent Ba and four Ga atoms. There are two shorter (2.74 Å) and two longer (2.79 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Ba and three equivalent Ga atoms. N is bonded in an octahedral geometry to six equivalent Ba atoms.
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