LiTaN2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. Li(1) is bonded to six equivalent N(1) atoms to form edge-sharing LiN6 octahedra. Ta(1) is bonded in a 6-coordinate geometry to six equivalent N(1) atoms. N(1) is bonded to three equivalent Li(1) and three equivalent Ta(1) atoms to form a mixture of face, edge, and corner-sharing NLi3Ta3 octahedra. The corner-sharing octahedral tilt angles range from 0-48°.
LiTaN2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. Li(1) is bonded to six equivalent N(1) atoms to form edge-sharing LiN6 octahedra. All Li(1)-N(1) bond lengths are 2.24 Å. Ta(1) is bonded in a 6-coordinate geometry to six equivalent N(1) atoms. All Ta(1)-N(1) bond lengths are 2.14 Å. N(1) is bonded to three equivalent Li(1) and three equivalent Ta(1) atoms to form a mixture of face, edge, and corner-sharing NLi3Ta3 octahedra. The corner-sharing octahedral tilt angles range from 0-48°.