Materials Data on SrLi2CrN3 by Materials Project

Abstract

Li2SrCrN3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent LiN4 tetrahedra, corners with three equivalent CrN4 tetrahedra, and an edgeedge with one CrN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.11–2.32 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.00–2.66 Å. Sr2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Sr–N bond distances ranging from 2.55–2.90 Å. Cr5+ is bonded to four N3- atoms to form CrN4 tetrahedra that share corners with three equivalent LiN4 tetrahedra, an edgeedge with one LiN4 tetrahedra, and an edgeedge with one CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.71–1.89 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to two Li1+, two equivalent Sr2+, and two equivalent Cr5+ atoms to form a mixture of distorted corner and edge-sharing NSr2Li2Cr2 octahedra. The corner-sharing octahedral tilt angles are 32°. In the second N3- site, N3- is bonded in a 7-coordinate geometry to four Li1+, two equivalent Sr2+, and one Cr5+ atom. In the third N3- site, N3- is bonded in a 5-coordinate geometry to two Li1+, two equivalent Sr2+, and one Cr5+ atom.