LiCa2FeN2 crystallizes in the tetragonal P4_2/mnm space group. Li(1) is bonded in a linear geometry to two equivalent N(1) atoms. Ca(1) is bonded to four equivalent N(1) atoms to form a mixture of distorted edge and corner-sharing CaN4 tetrahedra. Fe(1) is bonded in a linear geometry to two equivalent N(1) atoms. N(1) is bonded to one Li(1), four equivalent Ca(1), and one Fe(1) atom to form a mixture of edge and corner-sharing NLiCa4Fe octahedra. The corner-sharing octahedral tilt angles range from 0-64°.
LiCa2FeN2 crystallizes in the tetragonal P4_2/mnm space group. Li(1) is bonded in a linear geometry to two equivalent N(1) atoms. Both Li(1)-N(1) bond lengths are 1.95 Å. Ca(1) is bonded to four equivalent N(1) atoms to form a mixture of distorted edge and corner-sharing CaN4 tetrahedra. All Ca(1)-N(1) bond lengths are 2.53 Å. Fe(1) is bonded in a linear geometry to two equivalent N(1) atoms. Both Fe(1)-N(1) bond lengths are 1.83 Å. N(1) is bonded to one Li(1), four equivalent Ca(1), and one Fe(1) atom to form a mixture of edge and corner-sharing NLiCa4Fe octahedra. The corner-sharing octahedral tilt angles range from 0-64°.