Materials Data on Mg2ReN3 by Materials Project

Abstract

Mg2ReN3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five N3- atoms to form a mixture of corner and edge-sharing MgN5 trigonal bipyramids. There are a spread of Mg–N bond distances ranging from 2.11–2.35 Å. In the second Mg2+ site, Mg2+ is bonded to five N3- atoms to form a mixture of corner and edge-sharing MgN5 trigonal bipyramids. There are a spread of Mg–N bond distances ranging from 2.16–2.29 Å. Re5+ is bonded in a see-saw-like geometry to four N3- atoms. There are a spread of Re–N bond distances ranging from 1.87–2.01 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Mg2+ and two equivalent Re5+ atoms to form a mixture of distorted corner and edge-sharing NMg2Re2 trigonal pyramids. In the second N3- site, N3- is bonded in a square co-planar geometry to two equivalent Mg2+ and two equivalent Re5+ atoms. In the third N3- site, N3- is bonded to four Mg2+ and one Re5+ atom to form NMg4Re trigonal bipyramids that share corners with five NMg4Re trigonal bipyramids, a cornercorner with one NMg2Re2 trigonal pyramid, edges with four NMg4Re trigonal bipyramids, and an edgeedge with one NMg2Re2 trigonal pyramid. In the fourth N3- site, N3- is bonded to four Mg2+ and one Re5+ atom to form NMg4Re trigonal bipyramids that share corners with five NMg4Re trigonal bipyramids, corners with two equivalent NMg2Re2 trigonal pyramids, and edges with five NMg4Re trigonal bipyramids.