Materials Data on LaTh3Ru8 by Materials Project

Abstract

Th3LaRu8 is Cubic Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a 12-coordinate geometry to four Th and twelve Ru atoms. All Th–Th bond lengths are 3.35 Å. There are a spread of Th–Ru bond distances ranging from 3.16–3.20 Å. In the second Th site, Th is bonded in a 12-coordinate geometry to three equivalent Th, one La, and twelve Ru atoms. The Th–La bond length is 3.28 Å. There are a spread of Th–Ru bond distances ranging from 3.16–3.21 Å. In the third Th site, Th is bonded in a 12-coordinate geometry to one Th, three equivalent La, and twelve Ru atoms. All Th–La bond lengths are 3.33 Å. There are a spread of Th–Ru bond distances ranging from 3.18–3.22 Å. La is bonded in a 12-coordinate geometry to four Th and twelve Ru atoms. There are nine shorter (3.20 Å) and three longer (3.21 Å) La–Ru bond lengths. There are four inequivalent Ru sites. In the first Ru site, Ru is bonded to four Th, two equivalent La, and six Ru atoms to form a mixture of corner, edge, and face-sharing RuLa2Th4Ru6 cuboctahedra. There are a spread of Ru–Ru bond distances ranging from 2.70–2.74 Å. In the second Ru site, Ru is bonded to five Th, one La, and six Ru atoms to form a mixture of corner, edge, and face-sharing RuLaTh5Ru6 cuboctahedra. There are a spread of Ru–Ru bond distances ranging from 2.70–2.74 Å. In the third Ru site, Ru is bonded to three equivalent Th, three equivalent La, and six Ru atoms to form RuLa3Th3Ru6 cuboctahedra that share corners with eighteen RuLa2Th4Ru6 cuboctahedra, edges with six equivalent RuLa3Th3Ru6 cuboctahedra, and faces with eighteen RuLa2Th4Ru6 cuboctahedra. In the fourth Ru site, Ru is bonded to six Th and six Ru atoms to form RuTh6Ru6 cuboctahedra that share corners with eighteen RuLa2Th4Ru6 cuboctahedra, edges with six equivalent RuTh6Ru6 cuboctahedra, and faces with eighteen RuLa2Th4Ru6 cuboctahedra.