Materials Data on KMnN2 by Materials Project

Abstract

KMnN2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to ten N2- atoms. There are a spread of K–N bond distances ranging from 2.99–3.41 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven N2- atoms. There are a spread of K–N bond distances ranging from 2.92–3.35 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four N2- atoms to form corner-sharing MnN4 tetrahedra. There is one shorter (1.73 Å) and three longer (1.74 Å) Mn–N bond length. In the second Mn3+ site, Mn3+ is bonded to four N2- atoms to form corner-sharing MnN4 tetrahedra. There are a spread of Mn–N bond distances ranging from 1.74–1.76 Å. There are four inequivalent N2- sites. In the first N2- site, N2- is bonded in a distorted bent 150 degrees geometry to three K1+ and two equivalent Mn3+ atoms. In the second N2- site, N2- is bonded in a distorted linear geometry to five K1+ and two Mn3+ atoms. In the third N2- site, N2- is bonded in a distorted linear geometry to five K1+ and two Mn3+ atoms. In the fourth N2- site, N2- is bonded in a linear geometry to four K1+ and two equivalent Mn3+ atoms.