La3NiBr3 is Corundum-derived structured and crystallizes in the tetragonal I4_122 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded to two equivalent Ni(1) and four equivalent Br(2) atoms to form a mixture of corner and edge-sharing LaNi2Br4 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. In the second La site, La(2) is bonded to two equivalent Ni(1), two equivalent Br(1), and two equivalent Br(2) atoms to form a mixture of distorted corner and edge-sharing LaNi2Br4 octahedra. The corner-sharing octahedral tilt angles range from 4-12°. Ni(1) is bonded to two equivalent La(1) and four equivalent La(2) atoms to form edge-sharing NiLa6 octahedra. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a rectangular see-saw-like geometry to four equivalent La(2) atoms. In the second Br site, Br(2) is bonded in a rectangular see-saw-like geometry to two equivalent La(1) and two equivalent La(2) atoms.
La3NiBr3 is Corundum-derived structured and crystallizes in the tetragonal I4_122 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded to two equivalent Ni(1) and four equivalent Br(2) atoms to form a mixture of corner and edge-sharing LaNi2Br4 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. Both La(1)-Ni(1) bond lengths are 3.00 Å. There are two shorter (3.04 Å) and two longer (3.26 Å) La(1)-Br(2) bond lengths. In the second La site, La(2) is bonded to two equivalent Ni(1), two equivalent Br(1), and two equivalent Br(2) atoms to form a mixture of distorted corner and edge-sharing LaNi2Br4 octahedra. The corner-sharing octahedral tilt angles range from 4-12°. There is one shorter (2.53 Å) and one longer (3.03 Å) La(2)-Ni(1) bond length. There is one shorter (3.15 Å) and one longer (3.22 Å) La(2)-Br(1) bond length. There is one shorter (3.21 Å) and one longer (3.29 Å) La(2)-Br(2) bond length. Ni(1) is bonded to two equivalent La(1) and four equivalent La(2) atoms to form edge-sharing NiLa6 octahedra. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a rectangular see-saw-like geometry to four equivalent La(2) atoms. In the second Br site, Br(2) is bonded in a rectangular see-saw-like geometry to two equivalent La(1) and two equivalent La(2) atoms.