Materials Data on Sr4Li2Si4N8O by Materials Project

Abstract

Li2Sr4Si4N8O crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Li1+ is bonded in a distorted single-bond geometry to four equivalent N3- and one O2- atom. All Li–N bond lengths are 2.25 Å. The Li–O bond length is 1.78 Å. Sr2+ is bonded in a 8-coordinate geometry to seven N3- and one O2- atom. There are a spread of Sr–N bond distances ranging from 2.63–3.02 Å. The Sr–O bond length is 2.54 Å. Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There is three shorter (1.74 Å) and one longer (1.76 Å) Si–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 7-coordinate geometry to two equivalent Li1+, three equivalent Sr2+, and two equivalent Si4+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to four equivalent Sr2+ and two equivalent Si4+ atoms. O2- is bonded in a distorted octahedral geometry to two equivalent Li1+ and four equivalent Sr2+ atoms.