Materials Data on Th14Au51 by Materials Project

Abstract

Th14Au51 is beta Plutonium-derived structured and crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Th sites. In the first Th site, Th is bonded in a 9-coordinate geometry to fifteen Au atoms. There are a spread of Th–Au bond distances ranging from 3.15–3.40 Å. In the second Th site, Th is bonded in a 2-coordinate geometry to thirteen Au atoms. There are a spread of Th–Au bond distances ranging from 3.09–3.40 Å. In the third Th site, Th is bonded in a 1-coordinate geometry to fourteen Au atoms. There are a spread of Th–Au bond distances ranging from 3.01–3.40 Å. In the fourth Th site, Th is bonded in a 12-coordinate geometry to fourteen Au atoms. There are a spread of Th–Au bond distances ranging from 3.14–3.41 Å. In the fifth Th site, Th is bonded in a 8-coordinate geometry to fourteen Au atoms. There are a spread of Th–Au bond distances ranging from 3.12–3.38 Å. There are thirteen inequivalent Au sites. In the first Au site, Au is bonded in a 3-coordinate geometry to three equivalent Th and eight Au atoms. There are two shorter (2.92 Å) and six longer (2.97 Å) Au–Au bond lengths. In the second Au site, Au is bonded in a 11-coordinate geometry to three equivalent Th and eight Au atoms. There are two shorter (2.92 Å) and six longer (2.93 Å) Au–Au bond lengths. In the third Au site, Au is bonded in a 3-coordinate geometry to three equivalent Th and seven Au atoms. There are three shorter (2.95 Å) and three longer (2.99 Å) Au–Au bond lengths. In the fourth Au site, Au is bonded in a 3-coordinate geometry to three equivalent Th and seven Au atoms. There are three shorter (2.95 Å) and three longer (2.96 Å) Au–Au bond lengths. In the fifth Au site, Au is bonded in a 12-coordinate geometry to four Th and eight Au atoms. There are a spread of Au–Au bond distances ranging from 2.79–3.18 Å. In the sixth Au site, Au is bonded in a 11-coordinate geometry to four Th and seven Au atoms. There are a spread of Au–Au bond distances ranging from 2.86–3.15 Å. In the seventh Au site, Au is bonded in a 12-coordinate geometry to four Th and eight Au atoms. There are a spread of Au–Au bond distances ranging from 2.81–3.11 Å. In the eighth Au site, Au is bonded in a 11-coordinate geometry to four Th and seven Au atoms. There are a spread of Au–Au bond distances ranging from 2.84–3.09 Å. In the ninth Au site, Au is bonded to four Th and eight Au atoms to form a mixture of face and edge-sharing AuTh4Au8 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.78–2.89 Å. In the tenth Au site, Au is bonded in a 11-coordinate geometry to four Th and seven Au atoms. The Au–Au bond length is 3.10 Å. In the eleventh Au site, Au is bonded to four Th and eight Au atoms to form a mixture of distorted face and edge-sharing AuTh4Au8 cuboctahedra. Both Au–Au bond lengths are 2.89 Å. In the twelfth Au site, Au is bonded in a 11-coordinate geometry to four Th and seven Au atoms. The Au–Au bond length is 3.11 Å. In the thirteenth Au site, Au is bonded in a 1-coordinate geometry to three Th and four Au atoms.