Materials Data on La5Mg41 by Materials Project

La5Mg41 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent La atoms to form a mixture of distorted corner and face-sharing MgLa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.98–3.24 Å. There are one shorter (3.42 Å) and one longer (3.50 Å) Mg–La bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent La atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.53 Å. There are one shorter (3.68 Å) and one longer (3.72 Å) Mg–La bond lengths. In the third Mg site, Mg is bonded in a 10-coordinate geometry to twelve Mg and two La atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.54 Å. There are one shorter (3.51 Å) and one longer (3.74 Å) Mg–La bond lengths. In the fourth Mg site, Mg is bonded in a distorted q6 geometry to ten Mg and two La atoms. There are a spread of Mg–Mg bond distances ranging from 2.98–3.11 Å. There are one shorter (3.74 Å) and one longer (3.80 Å) Mg–La bond lengths. In the fifth Mg site, Mg is bonded in a distorted body-centered cubic geometry to eight equivalent Mg atoms. All Mg–Mg bond lengths are 3.05 Å. In the sixth Mg site, Mg is bonded to ten Mg and two equivalent La atoms to form a mixture of corner and face-sharing MgLa2Mg10 cuboctahedra. Both Mg–Mg bond lengths are 3.13 Å. Both Mg–La bond lengths are 3.73 Å. In the seventh Mg site, Mg is bonded in a 10-coordinate geometry to nine Mg and one La atom. The Mg–Mg bond length is 2.90 Å. The Mg–La bond length is 3.67 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three La atoms. Both Mg–Mg bond lengths are 3.27 Å. There are a spread of Mg–La bond distances ranging from 3.51–3.98 Å. There are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to twenty Mg atoms. In the second La site, La is bonded in a 12-coordinate geometry to sixteen Mg atoms.