LiNiF3 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. Li(1) is bonded in a 6-coordinate geometry to six equivalent F(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to six equivalent F(1) atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 44°. In the second Ni site, Ni(2) is bonded to six equivalent F(1) atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 44°. F(1) is bonded to two equivalent Li(1), one Ni(1), and one Ni(2) atom to form a mixture of corner and edge-sharing FLi2Ni2 trigonal pyramids.
LiNiF3 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. Li(1) is bonded in a 6-coordinate geometry to six equivalent F(1) atoms. There are three shorter (1.88 Å) and three longer (2.21 Å) Li(1)-F(1) bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to six equivalent F(1) atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Ni(1)-F(1) bond lengths are 2.00 Å. In the second Ni site, Ni(2) is bonded to six equivalent F(1) atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Ni(2)-F(1) bond lengths are 2.00 Å. F(1) is bonded to two equivalent Li(1), one Ni(1), and one Ni(2) atom to form a mixture of corner and edge-sharing FLi2Ni2 trigonal pyramids.