Materials Data on U2(PdAu)5 by Materials Project

Abstract

U2(PdAu)5 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 12-coordinate geometry to ten Pd and six Au atoms. There are a spread of U–Pd bond distances ranging from 3.16–3.36 Å. There are a spread of U–Au bond distances ranging from 3.17–3.19 Å. In the second U site, U is bonded in a 12-coordinate geometry to seven Pd and nine Au atoms. There are a spread of U–Pd bond distances ranging from 3.18–3.36 Å. There are a spread of U–Au bond distances ranging from 3.17–3.21 Å. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent U, five Pd, and four Au atoms. There are a spread of Pd–Pd bond distances ranging from 2.72–3.19 Å. There are two shorter (2.69 Å) and two longer (2.70 Å) Pd–Au bond lengths. In the second Pd site, Pd is bonded in a 12-coordinate geometry to three U, four Pd, and five Au atoms. There are two shorter (3.18 Å) and one longer (3.19 Å) Pd–Pd bond lengths. There are a spread of Pd–Au bond distances ranging from 2.71–2.73 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to three U, four Pd, and five Au atoms. There are two shorter (3.17 Å) and one longer (3.18 Å) Pd–Pd bond lengths. There are a spread of Pd–Au bond distances ranging from 2.71–2.74 Å. In the fourth Pd site, Pd is bonded in a 2-coordinate geometry to four U, three Pd, and nine Au atoms. There are a spread of Pd–Au bond distances ranging from 3.18–3.20 Å. In the fifth Pd site, Pd is bonded in a 10-coordinate geometry to four U, six Pd, and six Au atoms. There are a spread of Pd–Au bond distances ranging from 3.17–3.19 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded to three U, six Pd, and three Au atoms to form a mixture of corner, edge, and face-sharing AuU3Pd6Au3 cuboctahedra. There are two shorter (2.71 Å) and one longer (2.72 Å) Au–Au bond lengths. In the second Au site, Au is bonded to three U, six Pd, and three Au atoms to form a mixture of distorted corner, edge, and face-sharing AuU3Pd6Au3 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.69–2.74 Å. In the third Au site, Au is bonded to three equivalent U, five Pd, and four Au atoms to form AuU3Pd5Au4 cuboctahedra that share corners with eight AuU3Pd6Au3 cuboctahedra, edges with six equivalent AuU3Pd5Au4 cuboctahedra, and faces with twelve AuU3Pd6Au3 cuboctahedra.