Materials Data on Mg2CrN2 by Materials Project

Abstract

Mg2CrN2 crystallizes in the monoclinic C2/m 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 edge and corner-sharing MgN5 square pyramids. There are a spread of Mg–N bond distances ranging from 2.23–2.33 Å. In the second Mg2+ site, Mg2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Mg–N bond distances ranging from 2.12–2.24 Å. Cr2+ is bonded in a distorted T-shaped geometry to three N3- atoms. There are a spread of Cr–N bond distances ranging from 1.80–1.91 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Mg2+ and one Cr2+ atom to form a mixture of edge and corner-sharing NMg5Cr octahedra. The corner-sharing octahedra tilt angles range from 2–29°. In the second N3- site, N3- is bonded to four Mg2+ and two equivalent Cr2+ atoms to form a mixture of edge and corner-sharing NMg4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 5–29°.