LiBa2Fe2N3 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a bent 150 degrees geometry to two equivalent N(2) atoms. Ba(1) is bonded in a 5-coordinate geometry to two equivalent N(1) and three equivalent N(2) atoms. Fe(1) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to four equivalent Ba(1) and two equivalent Fe(1) atoms to form distorted NBa4Fe2 octahedra that share corners with eight equivalent N(2)Ba3LiFe2 octahedra, edges with two equivalent N(1)Ba4Fe2 octahedra, and edges with four equivalent N(2)Ba3LiFe2 octahedra. The corner-sharing octahedral tilt angles range from 31-72°. In the second N site, N(2) is bonded to one Li(1), three equivalent Ba(1), and two equivalent Fe(1) atoms to form distorted NBa3LiFe2 octahedra that share corners with three equivalent N(2)Ba3LiFe2 octahedra, corners with four equivalent N(1)Ba4Fe2 octahedra, edges with two equivalent N(1)Ba4Fe2 octahedra, and edges with three equivalent N(2)Ba3LiFe2 octahedra. The corner-sharing octahedral tilt angles range from 31-72°.
LiBa2Fe2N3 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a bent 150 degrees geometry to two equivalent N(2) atoms. Both Li(1)-N(2) bond lengths are 2.03 Å. Ba(1) is bonded in a 5-coordinate geometry to two equivalent N(1) and three equivalent N(2) atoms. There is one shorter (2.90 Å) and one longer (2.93 Å) Ba(1)-N(1) bond length. There are a spread of Ba(1)-N(2) bond distances ranging from 2.79-2.90 Å. Fe(1) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(2) atoms. The Fe(1)-N(1) bond length is 1.83 Å. There is one shorter (1.84 Å) and one longer (1.87 Å) Fe(1)-N(2) bond length. There are two inequivalent N sites. In the first N site, N(1) is bonded to four equivalent Ba(1) and two equivalent Fe(1) atoms to form distorted NBa4Fe2 octahedra that share corners with eight equivalent N(2)Ba3LiFe2 octahedra, edges with two equivalent N(1)Ba4Fe2 octahedra, and edges with four equivalent N(2)Ba3LiFe2 octahedra. The corner-sharing octahedral tilt angles range from 31-72°. In the second N site, N(2) is bonded to one Li(1), three equivalent Ba(1), and two equivalent Fe(1) atoms to form distorted NBa3LiFe2 octahedra that share corners with three equivalent N(2)Ba3LiFe2 octahedra, corners with four equivalent N(1)Ba4Fe2 octahedra, edges with two equivalent N(1)Ba4Fe2 octahedra, and edges with three equivalent N(2)Ba3LiFe2 octahedra. The corner-sharing octahedral tilt angles range from 31-72°.