Materials Data on Lu(AlCu)6 by Materials Project

Lu(CuAl)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to twelve Cu and eight Al atoms. There are four shorter (3.19 Å) and eight longer (3.29 Å) Lu–Cu bond lengths. There are a spread of Lu–Al bond distances ranging from 2.95–3.08 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Lu, four Cu, and six Al atoms. There are two shorter (2.51 Å) and two longer (2.53 Å) Cu–Cu bond lengths. There are a spread of Cu–Al bond distances ranging from 2.52–2.63 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Lu, four equivalent Cu, and six Al atoms. There are a spread of Cu–Al bond distances ranging from 2.60–2.73 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Lu, six Cu, and three Al atoms. There are one shorter (2.63 Å) and two longer (2.83 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 8-coordinate geometry to one Lu, six Cu, and one Al atom. The Al–Al bond length is 2.64 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Lu, six Cu, and two equivalent Al atoms.

Lu(CuAl)₆晶体结晶于正交晶系（orthorhombic）的Immm空间群，其晶体结构为三维网状。
镥（Lu）采取12配位构型，与12个铜（Cu）原子及8个铝（Al）原子成键：Lu-Cu键存在两组键长，分别为4条较短的3.19 Å与8条较长的3.29 Å；Lu-Al键的键长分布范围为2.95~3.08 Å。
体系内存在两个不等价铜位点。在第一个铜位点中，Cu采取12配位构型，与2个等价的Lu原子、4个Cu原子及6个Al原子成键：Cu-Cu键存在两组键长，分别为2条较短的2.51 Å与2条较长的2.53 Å；该位点的Cu-Al键键长分布范围为2.52~2.63 Å。
在第二个铜位点中，Cu同样采取12配位构型，与2个等价的Lu原子、4个等价的Cu原子及6个Al原子成键，其Cu-Al键键长分布范围为2.60~2.73 Å。
体系内存在三个不等价铝位点。在第一个铝位点中，Al采取10配位构型，与1个Lu原子、6个Cu原子及3个Al原子成键：Al-Al键存在两组键长，分别为1条较短的2.63 Å与2条较长的2.83 Å。
在第二个铝位点中，Al采取8配位构型，与1个Lu原子、6个Cu原子及1个Al原子成键，该位点的Al-Al键长为2.64 Å。
在第三个铝位点中，Al采取12配位构型，与2个等价的Lu原子、6个Cu原子及2个等价的Al原子成键。