Materials Data on ThU4(Cu4Pd)5 by Materials Project

Abstract

U4Th(PdCu4)5 is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent U sites. In the first U site, U is bonded in a 1-coordinate geometry to four Pd and twelve Cu atoms. There are one shorter (3.01 Å) and three longer (3.05 Å) U–Pd bond lengths. There are a spread of U–Cu bond distances ranging from 2.91–2.94 Å. In the second U site, U is bonded in a 12-coordinate geometry to four Pd and twelve Cu atoms. There are three shorter (3.07 Å) and one longer (3.08 Å) U–Pd bond lengths. There are three shorter (2.93 Å) and nine longer (2.94 Å) U–Cu bond lengths. In the third U site, U is bonded in a 1-coordinate geometry to four Pd and twelve Cu atoms. There are one shorter (3.03 Å) and three longer (3.06 Å) U–Pd bond lengths. There are nine shorter (2.93 Å) and three longer (2.94 Å) U–Cu bond lengths. In the fourth U site, U is bonded in a 1-coordinate geometry to four Pd and twelve Cu atoms. There are one shorter (3.00 Å) and three longer (3.07 Å) U–Pd bond lengths. There are a spread of U–Cu bond distances ranging from 2.92–2.94 Å. Th is bonded in a 12-coordinate geometry to four Pd and twelve Cu atoms. There are three shorter (3.09 Å) and one longer (3.14 Å) Th–Pd bond lengths. There are a spread of Th–Cu bond distances ranging from 2.94–3.00 Å. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to three equivalent U, one Th, and twelve Cu atoms. There are a spread of Pd–Cu bond distances ranging from 2.84–2.96 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to four U and twelve Cu atoms. There are a spread of Pd–Cu bond distances ranging from 2.89–2.94 Å. In the third Pd site, Pd is bonded in a 4-coordinate geometry to one U, three equivalent Th, and twelve Cu atoms. There are a spread of Pd–Cu bond distances ranging from 2.93–3.03 Å. In the fourth Pd site, Pd is bonded in a 4-coordinate geometry to four U and twelve Cu atoms. There are six shorter (2.92 Å) and six longer (2.94 Å) Pd–Cu bond lengths. In the fifth Pd site, Pd is bonded in a 4-coordinate geometry to four U and twelve Cu atoms. There are a spread of Pd–Cu bond distances ranging from 2.89–2.94 Å. There are ten inequivalent Cu sites. In the first Cu site, Cu is bonded to three U, three Pd, and six Cu atoms to form a mixture of corner, edge, and face-sharing CuU3Cu6Pd3 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.48–2.53 Å. In the second Cu site, Cu is bonded to three U, three Pd, and six Cu atoms to form a mixture of corner, edge, and face-sharing CuU3Cu6Pd3 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.48–2.52 Å. In the third Cu site, Cu is bonded to three U, three Pd, and six Cu atoms to form a mixture of corner, edge, and face-sharing CuU3Cu6Pd3 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.47–2.53 Å. In the fourth Cu site, Cu is bonded to two equivalent U, one Th, three Pd, and six Cu atoms to form a mixture of corner, edge, and face-sharing CuThU2Cu6Pd3 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.46–2.55 Å. In the fifth Cu site, Cu is bonded to one U, two equivalent Th, three Pd, and six Cu atoms to form CuTh2UCu6Pd3 cuboctahedra that share corners with eighteen CuU3Cu6Pd3 cuboctahedra, edges with six CuThU2Cu6Pd3 cuboctahedra, and faces with eighteen CuU3Cu6Pd3 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.45–2.57 Å. In the sixth Cu site, Cu is bonded to three equivalent U, three equivalent Pd, and six Cu atoms to form a mixture of corner, edge, and face-sharing CuU3Cu6Pd3 cuboctahedra. In the seventh Cu site, Cu is bonded to three equivalent U, three equivalent Pd, and six Cu atoms to form a mixture of corner, edge, and face-sharing CuU3Cu6Pd3 cuboctahedra. In the eighth Cu site, Cu is bonded to three equivalent U, three equivalent Pd, and six Cu atoms to form a mixture of corner, edge, and face-sharing CuU3Cu6Pd3 cuboctahedra. In the ninth Cu site, Cu is bonded to three equivalent Th, three equivalent Pd, and six Cu atoms to form CuTh3Cu6Pd3 cuboctahedra that share corners with eighteen CuThU2Cu6Pd3 cuboctahedra, edges with six equivalent CuTh3Cu6Pd3 cuboctahedra, and faces with eighteen CuThU2Cu6Pd3 cuboctahedra. In the tenth Cu site, Cu is bonded to three equivalent U, three equivalent Pd, and six Cu atoms to form a mixture of corner, edge, and face-sharing CuU3Cu6Pd3 cuboctahedra.