Materials Data on U4Si3Ru2 by Materials Project

Abstract

U4Ru2Si3 crystallizes in the orthorhombic Imma 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 six U, four Ru, and four Si atoms. There are two shorter (2.87 Å) and four longer (3.14 Å) U–U bond lengths. There are two shorter (2.93 Å) and two longer (3.17 Å) U–Ru bond lengths. There are two shorter (3.00 Å) and two longer (3.23 Å) U–Si bond lengths. In the second U site, U is bonded in a 12-coordinate geometry to six U, two equivalent Ru, and four equivalent Si atoms. Both U–U bond lengths are 2.87 Å. Both U–Ru bond lengths are 2.79 Å. All U–Si bond lengths are 2.95 Å. In the third U site, U is bonded in a 12-coordinate geometry to six U and six Si atoms. All U–Si bond lengths are 3.00 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 11-coordinate geometry to six U and five Si atoms. There are a spread of Ru–Si bond distances ranging from 2.51–2.90 Å. In the second Ru site, Ru is bonded in a distorted body-centered cubic geometry to four equivalent U and four equivalent Si atoms. There are two shorter (2.43 Å) and two longer (2.46 Å) Ru–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to six U and three equivalent Ru atoms. In the second Si site, Si is bonded in a 7-coordinate geometry to six U and three Ru atoms.