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DOE OSTI2020

Materials Data on Li7MnN4 by Materials Project

Li7MnN4 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent N+2.50- atoms to form distorted LiN4 tetrahedra that share corners with sixteen LiN4 tetrahedra, edges with two equivalent MnN4 tetrahedra, and edges with four LiN4 tetrahedra. All Li–N bond lengths are 2.05 Å. In the second Li1+ site, Li1+ is bonded to four equivalent N+2.50- atoms to form LiN4 tetrahedra that share corners with four equivalent MnN4 tetrahedra, corners with twelve LiN4 tetrahedra, and edges with six LiN4 tetrahedra. All Li–N bond lengths are 2.14 Å. In the third Li1+ site, Li1+ is bonded to four N+2.50- atoms to form LiN4 tetrahedra that share corners with four MnN4 tetrahedra, corners with twelve LiN4 tetrahedra, and edges with six equivalent LiN4 tetrahedra. There are one shorter (2.03 Å) and three longer (2.23 Å) Li–N bond lengths. In the fourth Li1+ site, Li1+ is bonded to four N+2.50- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent MnN4 tetrahedra, corners with fourteen LiN4 tetrahedra, an edgeedge with one MnN4 tetrahedra, and edges with five LiN4 tetrahedra. There are two shorter (2.09 Å) and two longer (2.17 Å) Li–N bond lengths. In the fifth Li1+ site, Li1+ is bonded to four N+2.50- atoms to form distorted LiN4 tetrahedra that share corners with two MnN4 tetrahedra, corners with fourteen LiN4 tetrahedra, an edgeedge with one MnN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.03–2.21 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four equivalent N+2.50- atoms to form MnN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with six equivalent LiN4 tetrahedra. All Mn–N bond lengths are 1.82 Å. In the second Mn3+ site, Mn3+ is bonded to four equivalent N+2.50- atoms to form MnN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with six LiN4 tetrahedra. All Mn–N bond lengths are 1.83 Å. There are two inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a distorted body-centered cubic geometry to seven Li1+ and one Mn3+ atom. In the second N+2.50- site, N+2.50- is bonded in a distorted body-centered cubic geometry to seven Li1+ and one Mn3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn3N4 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mn4N3 by Materials Project

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°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn6N7 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗