Materials Data on Ba2LiFe2N3 by Materials Project

Abstract

LiBa2Fe2N3 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. Ba2+ is bonded to five N3- atoms to form a mixture of distorted edge and corner-sharing BaN5 trigonal bipyramids. There are a spread of Ba–N bond distances ranging from 2.79–2.93 Å. Fe2+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are a spread of Fe–N bond distances ranging from 1.83–1.87 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four equivalent Ba2+ and two equivalent Fe2+ atoms to form distorted NBa4Fe2 octahedra that share corners with eight equivalent NBa3LiFe2 octahedra and edges with six NBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 31–72°. In the second N3- site, N3- is bonded to one Li1+, three equivalent Ba2+, and two equivalent Fe2+ atoms to form a mixture of distorted edge and corner-sharing NBa3LiFe2 octahedra. The corner-sharing octahedra tilt angles range from 31–72°.