Materials Data on Mg2MnN2 by Materials Project

Abstract

Mg2MnN2 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 corner and edge-sharing MgN5 square pyramids. There are a spread of Mg–N bond distances ranging from 2.17–2.35 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. Mn2+ is bonded in a distorted trigonal non-coplanar geometry to three N3- atoms. There are a spread of Mn–N bond distances ranging from 1.83–1.92 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Mg2+ and one Mn2+ atom to form a mixture of corner and edge-sharing NMg5Mn octahedra. The corner-sharing octahedra tilt angles range from 4–29°. In the second N3- site, N3- is bonded to four Mg2+ and two equivalent Mn2+ atoms to form a mixture of corner and edge-sharing NMg4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 4–29°.