Materials Data on Ca3GaN3 by Materials Project
Ca3GaN3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ca2+ is bonded to five equivalent N3- atoms to form a mixture of corner and edge-sharing CaN5 trigonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.41–2.60 Å. Ga3+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Ga–N bond lengths are 1.91 Å. N3- is bonded to five equivalent Ca2+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing NCa5Ga octahedra. The corner-sharing octahedra tilt angles range from 11–51°.
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