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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li5NCl2 by Materials Project

Li5NCl2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent Cl1- atoms to form edge-sharing LiCl6 octahedra. All Li–Cl bond lengths are 2.58 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to one N3- and three equivalent Cl1- atoms. The Li–N bond length is 1.94 Å. All Li–Cl bond lengths are 2.53 Å. In the third Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.12 Å. N3- is bonded to eight Li1+ atoms to form NLi8 hexagonal bipyramids that share corners with six equivalent ClLi6 octahedra and edges with six equivalent NLi8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 57°. Cl1- is bonded to six Li1+ atoms to form ClLi6 octahedra that share corners with three equivalent NLi8 hexagonal bipyramids, corners with three equivalent ClLi6 octahedra, and edges with nine equivalent ClLi6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5NCl2 by Materials Project

Li5NCl2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two equivalent N3- and two Cl1- atoms to form a mixture of distorted corner and edge-sharing LiN2Cl2 tetrahedra. Both Li–N bond lengths are 2.14 Å. There are one shorter (2.50 Å) and one longer (2.52 Å) Li–Cl bond lengths. In the second Li1+ site, Li1+ is bonded to one N3- and three Cl1- atoms to form a mixture of corner and edge-sharing LiNCl3 tetrahedra. The Li–N bond length is 2.08 Å. There are one shorter (2.33 Å) and two longer (2.47 Å) Li–Cl bond lengths. In the third Li1+ site, Li1+ is bonded to two equivalent N3- and two equivalent Cl1- atoms to form a mixture of distorted corner and edge-sharing LiN2Cl2 tetrahedra. There are one shorter (2.12 Å) and one longer (2.13 Å) Li–N bond lengths. Both Li–Cl bond lengths are 2.51 Å. In the fourth Li1+ site, Li1+ is bonded to one N3- and three Cl1- atoms to form a mixture of corner and edge-sharing LiNCl3 tetrahedra. The Li–N bond length is 2.09 Å. There are one shorter (2.33 Å) and two longer (2.44 Å) Li–Cl bond lengths. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent N3- and two equivalent Cl1- atoms. Both Li–N bond lengths are 2.12 Å. There are one shorter (2.45 Å) and one longer (2.58 Å) Li–Cl bond lengths. N3- is bonded in a body-centered cubic geometry to eight Li1+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 7-coordinate geometry to seven Li1+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Li1+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted hexagonal planar geometry to six Li1+ atoms.

36 MATERIALS SCIENCE↗