Materials Data on Sr2LiCBr3N2 by Materials Project

Abstract

LiSr2CN2Br3 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Br1- atoms to form corner-sharing LiBr6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Li–Br bond lengths are 2.81 Å. Sr2+ is bonded in a 6-coordinate geometry to three equivalent N3- and six equivalent Br1- atoms. All Sr–N bond lengths are 2.59 Å. There are three shorter (3.27 Å) and three longer (3.67 Å) Sr–Br bond lengths. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.23 Å. N3- is bonded to three equivalent Sr2+ and one C4+ atom to form a mixture of distorted edge and corner-sharing NSr3C tetrahedra. Br1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and four equivalent Sr2+ atoms.