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.

La₃NiBr₃结晶于四方晶系I4₁22空间群。该结构为三维骨架结构。存在两个不等价的镧（La）位点。在第一个镧位点中，La与两个等价的镍（Ni）原子以及四个等价的溴（Br）原子成键，形成兼具共顶与共边连接特征的LaNi₂Br₄八面体。共顶八面体的倾斜角范围为6°~11°。两条La-Ni键的键长均为2.93 Å。La-Br键长存在两组差异：两组键长为3.07 Å（较短），另外两组键长为3.20 Å（较长）。在第二个镧位点中，La与两个等价的镍（Ni）原子以及四个溴（Br）原子成键，形成兼具共顶与共边连接特征的LaNi₂Br₄八面体。共顶八面体的倾斜角范围为3°~11°。该位点的La-Ni键长包含一组较短键长（2.63 Å）与一组较长键长（2.93 Å）。La-Br键的键长分布区间为3.14~3.22 Å。镍（Ni）与六个镧（La）原子成键，形成共边连接的NiLa₆八面体。存在两个不等价的溴（Br）位点。在第一个溴位点中，Br以矩形跷跷板型配位几何与四个等价的镧（La）原子成键。在第二个溴位点中，Br以矩形跷跷板型配位几何与四个镧（La）原子成键。