Materials Data on La3NiBr3 by Materials Project

La3NiBr3 crystallizes in the tetragonal I4_122 space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded to two equivalent Ni and four equivalent Br atoms to form a mixture of corner and edge-sharing LaNi2Br4 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. Both La–Ni bond lengths are 2.93 Å. There are two shorter (3.07 Å) and two longer (3.20 Å) La–Br bond lengths. In the second La site, La is bonded to two equivalent Ni and four Br atoms to form a mixture of corner and edge-sharing LaNi2Br4 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are one shorter (2.63 Å) and one longer (2.93 Å) La–Ni bond lengths. There are a spread of La–Br bond distances ranging from 3.14–3.22 Å. Ni is bonded to six La atoms to form edge-sharing NiLa6 octahedra. There are two inequivalent Br sites. In the first Br site, Br is bonded in a rectangular see-saw-like geometry to four equivalent La atoms. In the second Br site, Br is bonded in a rectangular see-saw-like geometry to four La atoms.