Materials Data on Li2Mn4N3 by Materials Project

Abstract

Li2Mn4N3 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li is bonded in a 3-coordinate geometry to three N atoms. There is one shorter (1.96 Å) and two longer (1.99 Å) Li–N bond length. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 3-coordinate geometry to three N atoms. There are a spread of Mn–N bond distances ranging from 1.89–1.98 Å. In the second Mn site, Mn is bonded in a 3-coordinate geometry to three equivalent N atoms. There are a spread of Mn–N bond distances ranging from 1.86–1.92 Å. There are two inequivalent N sites. In the first N site, N is bonded to two equivalent Li and four Mn atoms to form a mixture of edge and corner-sharing NLi2Mn4 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. In the second N site, N is bonded to two equivalent Li and four equivalent Mn atoms to form a mixture of edge and corner-sharing NLi2Mn4 octahedra. The corner-sharing octahedra tilt angles range from 47–50°.