Materials Data on LiSiNO by Materials Project

Abstract

LiSiON crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Li1+ is bonded to one N3- and three equivalent O2- atoms to form distorted LiNO3 tetrahedra that share corners with six equivalent LiNO3 tetrahedra and corners with six equivalent SiN3O tetrahedra. The Li–N bond length is 2.33 Å. There are a spread of Li–O bond distances ranging from 1.94–2.00 Å. Si4+ is bonded to three equivalent N3- and one O2- atom to form SiN3O tetrahedra that share corners with six equivalent LiNO3 tetrahedra and corners with six equivalent SiN3O tetrahedra. There is two shorter (1.76 Å) and one longer (1.77 Å) Si–N bond length. The Si–O bond length is 1.61 Å. N3- is bonded to one Li1+ and three equivalent Si4+ atoms to form distorted corner-sharing NLiSi3 tetrahedra. O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Li1+ and one Si4+ atom.