Materials Data on Ca3N2 by Materials Project

Kristin Persson
Ca3N2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five N3- atoms to form distorted CaN5 square pyramids that share corners with seven CaN4 tetrahedra, corners with two equivalent CaN4 trigonal pyramids, edges with two equivalent CaN6 octahedra, edges with two equivalent CaN5 square pyramids, edges with three CaN4 tetrahedra, and edges with three equivalent CaN4 trigonal...
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