Materials Data on MgZrN2 by Materials Project

Abstract

ZrMgN2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five N3- atoms to form MgN5 trigonal bipyramids that share corners with four equivalent MgN5 trigonal bipyramids, corners with four equivalent ZrN5 trigonal bipyramids, edges with two equivalent MgN5 trigonal bipyramids, and edges with four equivalent ZrN5 trigonal bipyramids. There are a spread of Mg–N bond distances ranging from 2.13–2.25 Å. Zr4+ is bonded to five N3- atoms to form ZrN5 trigonal bipyramids that share corners with four equivalent MgN5 trigonal bipyramids, corners with four equivalent ZrN5 trigonal bipyramids, edges with two equivalent ZrN5 trigonal bipyramids, and edges with four equivalent MgN5 trigonal bipyramids. There are a spread of Zr–N bond distances ranging from 2.11–2.26 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Mg2+ and three equivalent Zr4+ atoms to form a mixture of corner and edge-sharing NMg2Zr3 trigonal bipyramids. In the second N3- site, N3- is bonded to three equivalent Mg2+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing NMg3Zr2 trigonal bipyramids.