Materials Data on Li9Mn3N4 by Materials Project

Abstract

Li9Mn3N4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded in a trigonal planar geometry to three N atoms. There are two shorter (2.15 Å) and one longer (2.16 Å) Li–N bond lengths. In the second Li site, Li is bonded in a trigonal planar geometry to three equivalent N atoms. There are two shorter (2.15 Å) and one longer (2.17 Å) Li–N bond lengths. In the third Li site, Li is bonded in a trigonal planar geometry to three N atoms. There are one shorter (2.14 Å) and two longer (2.16 Å) Li–N bond lengths. In the fourth Li site, Li is bonded in a trigonal planar geometry to three equivalent N atoms. There are one shorter (2.13 Å) and two longer (2.15 Å) Li–N bond lengths. In the fifth Li site, Li is bonded in a linear geometry to two equivalent N atoms. Both Li–N bond lengths are 1.94 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a linear geometry to two N atoms. There is one shorter (1.89 Å) and one longer (1.94 Å) Mn–N bond length. In the second Mn site, Mn is bonded in a linear geometry to two equivalent N atoms. Both Mn–N bond lengths are 1.92 Å. There are two inequivalent N sites. In the first N site, N is bonded to six Li and two Mn atoms to form a mixture of edge and corner-sharing NLi6Mn2 hexagonal bipyramids. In the second N site, N is bonded to seven Li and one Mn atom to form a mixture of edge and corner-sharing NLi7Mn hexagonal bipyramids.