Materials Data on UCo5Sn by Materials Project

Abstract

UCo5Sn crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent U sites. In the first U site, U is bonded in a 6-coordinate geometry to fifteen Co and four Sn atoms. There are a spread of U–Co bond distances ranging from 2.69–3.26 Å. There are a spread of U–Sn bond distances ranging from 3.21–3.33 Å. In the second U site, U is bonded in a 6-coordinate geometry to eighteen Co and two equivalent Sn atoms. There are a spread of U–Co bond distances ranging from 2.76–3.14 Å. Both U–Sn bond lengths are 3.24 Å. In the third U site, U is bonded in a 6-coordinate geometry to twelve Co and six Sn atoms. There are a spread of U–Co bond distances ranging from 2.90–3.25 Å. There are two shorter (3.20 Å) and four longer (3.26 Å) U–Sn bond lengths. There are eight inequivalent Co sites. In the first Co site, Co is bonded to three U, seven Co, and two Sn atoms to form a mixture of distorted corner, edge, and face-sharing CoU3Co7Sn2 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.50 Å. Both Co–Sn bond lengths are 2.69 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three U, seven Co, and one Sn atom. There are a spread of Co–Co bond distances ranging from 2.44–2.82 Å. The Co–Sn bond length is 2.74 Å. In the third Co site, Co is bonded to three U, seven Co, and two Sn atoms to form a mixture of corner, edge, and face-sharing CoU3Co7Sn2 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.51 Å. There are one shorter (2.67 Å) and one longer (2.70 Å) Co–Sn bond lengths. In the fourth Co site, Co is bonded in a 10-coordinate geometry to three U, four Co, and three Sn atoms. There are one shorter (2.48 Å) and one longer (2.54 Å) Co–Co bond lengths. There are one shorter (2.56 Å) and two longer (2.90 Å) Co–Sn bond lengths. In the fifth Co site, Co is bonded to three equivalent U, seven Co, and two equivalent Sn atoms to form a mixture of distorted corner, edge, and face-sharing CoU3Co7Sn2 cuboctahedra. The Co–Co bond length is 2.52 Å. Both Co–Sn bond lengths are 2.70 Å. In the sixth Co site, Co is bonded in a 10-coordinate geometry to three U, three Co, and four Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.56–2.91 Å. In the seventh Co site, Co is bonded to three U, seven Co, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing CoU3Co7Sn2 cuboctahedra. There are one shorter (2.43 Å) and one longer (2.45 Å) Co–Co bond lengths. Both Co–Sn bond lengths are 2.69 Å. In the eighth Co site, Co is bonded in a 12-coordinate geometry to three U and nine Co atoms. The Co–Co bond length is 2.73 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to four U and ten Co atoms. In the second Sn site, Sn is bonded in a 1-coordinate geometry to four U and ten Co atoms.