Materials Data on La3ScAl8 by Materials Project

Abstract

La3ScAl8 is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to four La and twelve Al atoms. There are three shorter (3.47 Å) and one longer (3.53 Å) La–La bond lengths. There are a spread of La–Al bond distances ranging from 3.32–3.38 Å. In the second La site, La is bonded in a 12-coordinate geometry to three equivalent La, one Sc, and twelve Al atoms. The La–Sc bond length is 3.48 Å. There are a spread of La–Al bond distances ranging from 3.32–3.42 Å. In the third La site, La is bonded in a 12-coordinate geometry to one La, three equivalent Sc, and twelve Al atoms. All La–Sc bond lengths are 3.46 Å. There are a spread of La–Al bond distances ranging from 3.28–3.32 Å. Sc is bonded in a 12-coordinate geometry to four La and twelve Al atoms. There are a spread of Sc–Al bond distances ranging from 3.28–3.31 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to four La, two equivalent Sc, and six Al atoms to form a mixture of edge, face, and corner-sharing AlLa4Sc2Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.80–2.88 Å. In the second Al site, Al is bonded to five La, one Sc, and six Al atoms to form a mixture of edge, face, and corner-sharing AlLa5ScAl6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.81–2.90 Å. In the third Al site, Al is bonded to three equivalent La, three equivalent Sc, and six Al atoms to form AlLa3Sc3Al6 cuboctahedra that share corners with eighteen AlLa4Sc2Al6 cuboctahedra, edges with six equivalent AlLa3Sc3Al6 cuboctahedra, and faces with eighteen AlLa4Sc2Al6 cuboctahedra. In the fourth Al site, Al is bonded to six La and six Al atoms to form AlLa6Al6 cuboctahedra that share corners with eighteen AlLa4Sc2Al6 cuboctahedra, edges with six equivalent AlLa6Al6 cuboctahedra, and faces with eighteen AlLa4Sc2Al6 cuboctahedra.