Materials Data on Sr2LiFe2N3 by Materials Project

Abstract

LiSr2Fe2N3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a bent 150 degrees geometry to two equivalent N3- atoms. Both Li–N bond lengths are 2.03 Å. Sr2+ is bonded to five N3- atoms to form a mixture of distorted corner and edge-sharing SrN5 square pyramids. There are a spread of Sr–N bond distances ranging from 2.59–2.78 Å. Fe2+ is bonded in a 3-coordinate geometry to three N3- atoms. There is one shorter (1.84 Å) and two longer (1.85 Å) Fe–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four equivalent Sr2+ and two equivalent Fe2+ atoms to form distorted NSr4Fe2 octahedra that share corners with eight equivalent NSr3LiFe2 octahedra and edges with six NSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 30–70°. In the second N3- site, N3- is bonded to one Li1+, three equivalent Sr2+, and two equivalent Fe2+ atoms to form a mixture of distorted corner and edge-sharing NSr3LiFe2 octahedra. The corner-sharing octahedra tilt angles range from 30–70°.