Materials Data on Li6NCl3 by Materials Project
Li6NCl3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three equivalent N3- atoms. There are a spread of Li–N bond distances ranging from 2.11–2.25 Å. In the second Li1+ site, Li1+ is bonded to one N3- and three equivalent Cl1- atoms to form distorted corner-sharing LiNCl3 tetrahedra. The Li–N bond length is 2.07 Å. There are a spread of Li–Cl bond distances ranging from 2.19–2.66 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one N3- and three equivalent Cl1- atoms. The Li–N bond length is 1.95 Å. There are a spread of Li–Cl bond distances ranging from 2.41–3.07 Å. In the fourth Li1+ site, Li1+ is bonded to four Cl1- atoms to form corner-sharing LiCl4 tetrahedra. There are a spread of Li–Cl bond distances ranging from 2.18–2.64 Å. In the fifth Li1+ site, Li1+ is bonded to four Cl1- atoms to form corner-sharing LiCl4 tetrahedra. There are a spread of Li–Cl bond distances ranging from 2.20–2.67 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three equivalent N3- atoms. There are a spread of Li–N bond distances ranging from 2.13–2.20 Å. N3- is bonded to eight Li1+ atoms to form distorted edge-sharing NLi8 hexagonal bipyramids. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Li1+ atoms. In the second Cl1- site, Cl1- is bonded to four Li1+ atoms to form corner-sharing ClLi4 tetrahedra. In the third Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Li1+ atoms.