Materials Data on Mn3N4 by Materials Project

Abstract

Mn3N4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to five N3- atoms to form a mixture of distorted edge and corner-sharing MnN5 square pyramids. There are a spread of Mn–N bond distances ranging from 1.77–2.01 Å. In the second Mn4+ site, Mn4+ is bonded to five N3- atoms to form a mixture of distorted edge and corner-sharing MnN5 square pyramids. There are a spread of Mn–N bond distances ranging from 1.77–2.02 Å. In the third Mn4+ site, Mn4+ is bonded to five N3- atoms to form a mixture of distorted edge and corner-sharing MnN5 square pyramids. There are a spread of Mn–N bond distances ranging from 1.77–2.01 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the second N3- site, N3- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the third N3- site, N3- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the fourth N3- site, N3- is bonded to six Mn4+ atoms to form distorted face-sharing NMn6 pentagonal pyramids.