Materials Data on Li6I3N by Materials Project

Abstract

Li6NI3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted single-bond geometry to one N3- and three I1- atoms. The Li–N bond length is 1.96 Å. All Li–I bond lengths are 2.96 Å. In the second Li1+ site, Li1+ is bonded in a distorted single-bond geometry to one N3- and five I1- atoms. The Li–N bond length is 1.95 Å. There are a spread of Li–I bond distances ranging from 2.85–3.53 Å. In the third Li1+ site, Li1+ is bonded in a distorted single-bond geometry to one N3- and three I1- atoms. The Li–N bond length is 1.96 Å. There are one shorter (2.99 Å) and two longer (3.04 Å) Li–I bond lengths. In the fourth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to one N3- and three I1- atoms. The Li–N bond length is 1.96 Å. There are two shorter (2.94 Å) and one longer (3.04 Å) Li–I bond lengths. In the fifth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to one N3- and three I1- atoms. The Li–N bond length is 1.96 Å. There are two shorter (3.01 Å) and one longer (3.16 Å) Li–I bond lengths. N3- is bonded to six Li1+ atoms to form NLi6 octahedra that share corners with six equivalent ILi6 octahedra. The corner-sharing octahedra tilt angles range from 5–37°. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 8-coordinate geometry to eight Li1+ atoms. In the second I1- site, I1- is bonded to six Li1+ atoms to form ILi6 octahedra that share corners with six equivalent NLi6 octahedra. The corner-sharing octahedra tilt angles range from 5–37°.