Materials Data on Li19Mn5N9 by Materials Project
Li19Mn5N9 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are ten inequivalent Li sites. In the first Li site, Li is bonded in a 2-coordinate geometry to three N atoms. There are a spread of Li–N bond distances ranging from 2.08–2.37 Å. In the second Li site, Li is bonded in a linear geometry to two N atoms. There is one shorter (1.99 Å) and one longer (2.00 Å) Li–N bond length. In the third Li site, Li is bonded in a 2-coordinate geometry to three N atoms. There are a spread of Li–N bond distances ranging from 2.07–2.40 Å. In the fourth Li site, Li is bonded in a 2-coordinate geometry to three N atoms. There are a spread of Li–N bond distances ranging from 2.02–2.46 Å. In the fifth Li site, Li is bonded in a trigonal planar geometry to three N atoms. There are one shorter (2.04 Å) and two longer (2.05 Å) Li–N bond lengths. In the sixth Li site, Li is bonded in a trigonal planar geometry to three N atoms. There are two shorter (2.03 Å) and one longer (2.07 Å) Li–N bond lengths. In the seventh Li site, Li is bonded in a 3-coordinate geometry to three N atoms. There are two shorter (2.15 Å) and one longer (2.22 Å) Li–N bond lengths. In the eighth Li site, Li is bonded in a 2-coordinate geometry to three N atoms. There are two shorter (2.07 Å) and one longer (2.38 Å) Li–N bond lengths. In the ninth Li site, Li is bonded in a trigonal planar geometry to three N atoms. There are a spread of Li–N bond distances ranging from 1.99–2.10 Å. In the tenth Li site, Li is bonded in a linear geometry to two N atoms. There is one shorter (1.90 Å) and one longer (1.94 Å) Li–N bond length. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a linear geometry to two N atoms. There is one shorter (1.82 Å) and one longer (1.87 Å) Mn–N bond length. In the second Mn site, Mn is bonded in a linear geometry to two N atoms. There is one shorter (1.81 Å) and one longer (1.87 Å) Mn–N bond length. In the third Mn site, Mn is bonded in a linear geometry to two equivalent N atoms. Both Mn–N bond lengths are 1.84 Å. There are five inequivalent N sites. In the first N site, N is bonded to six Li and one Mn atom to form a mixture of distorted edge and corner-sharing NLi6Mn pentagonal bipyramids. In the second N site, N is bonded to six Li and one Mn atom to form a mixture of distorted edge and corner-sharing NLi6Mn pentagonal bipyramids. In the third N site, N is bonded to six Li and one Mn atom to form a mixture of distorted edge and corner-sharing NLi6Mn pentagonal bipyramids. In the fourth N site, N is bonded to five Li and two Mn atoms to form a mixture of distorted edge and corner-sharing NLi5Mn2 pentagonal bipyramids. In the fifth N site, N is bonded to seven Li atoms to form a mixture of edge and corner-sharing NLi7 pentagonal bipyramids.