Materials Data on U2Si7Ru12 by Materials Project

Abstract

U2Ru12Si7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 4-coordinate geometry to eleven Ru and four Si atoms. There are a spread of U–Ru bond distances ranging from 2.68–3.29 Å. There are two shorter (2.95 Å) and two longer (3.19 Å) U–Si bond lengths. In the second U site, U is bonded in a 8-coordinate geometry to eleven Ru and four Si atoms. There are a spread of U–Ru bond distances ranging from 2.84–3.45 Å. There are two shorter (3.10 Å) and two longer (3.13 Å) U–Si bond lengths. There are twelve inequivalent Ru sites. In the first Ru site, Ru is bonded in a 3-coordinate geometry to two equivalent U, six Ru, and five Si atoms. There are a spread of Ru–Ru bond distances ranging from 2.75–2.95 Å. There are a spread of Ru–Si bond distances ranging from 2.46–2.65 Å. In the second Ru site, Ru is bonded in a 6-coordinate geometry to one U and five Si atoms. There are a spread of Ru–Si bond distances ranging from 2.34–2.56 Å. In the third Ru site, Ru is bonded in a 5-coordinate geometry to two equivalent U and three Si atoms. There are one shorter (2.35 Å) and two longer (2.55 Å) Ru–Si bond lengths. In the fourth Ru site, Ru is bonded in a 6-coordinate geometry to three equivalent U and four Si atoms. There are a spread of Ru–Si bond distances ranging from 2.37–2.54 Å. In the fifth Ru site, Ru is bonded in a 6-coordinate geometry to two equivalent U and four Si atoms. There are a spread of Ru–Si bond distances ranging from 2.35–2.58 Å. In the sixth Ru site, Ru is bonded in a 4-coordinate geometry to two U and four Si atoms. There are a spread of Ru–Si bond distances ranging from 2.44–2.52 Å. In the seventh Ru site, Ru is bonded in a 4-coordinate geometry to two equivalent U, two equivalent Ru, and four Si atoms. There are a spread of Ru–Si bond distances ranging from 2.42–2.56 Å. In the eighth Ru site, Ru is bonded in a 12-coordinate geometry to two equivalent U, one Ru, and three Si atoms. There are one shorter (2.55 Å) and two longer (2.64 Å) Ru–Si bond lengths. In the ninth Ru site, Ru is bonded in a 5-coordinate geometry to two U and five Si atoms. There are a spread of Ru–Si bond distances ranging from 2.43–2.62 Å. In the tenth Ru site, Ru is bonded in a 8-coordinate geometry to one U and six Si atoms. There are a spread of Ru–Si bond distances ranging from 2.47–2.66 Å. In the eleventh Ru site, Ru is bonded in a 7-coordinate geometry to two equivalent U, one Ru, and five Si atoms. There are a spread of Ru–Si bond distances ranging from 2.51–2.82 Å. In the twelfth Ru site, Ru is bonded in a 6-coordinate geometry to one U, two equivalent Ru, and six Si atoms. There are a spread of Ru–Si bond distances ranging from 2.43–2.65 Å. There are seven inequivalent Si sites. In the first Si site, Si is bonded in a body-centered cubic geometry to eight Ru atoms. In the second Si site, Si is bonded in a 8-coordinate geometry to two equivalent U and eight Ru atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to two equivalent U and seven Ru atoms. In the fourth Si site, Si is bonded in a body-centered cubic geometry to eight Ru atoms. In the fifth Si site, Si is bonded in a 10-coordinate geometry to two equivalent U and seven Ru atoms. In the sixth Si site, Si is bonded in a 7-coordinate geometry to two equivalent U and seven Ru atoms. In the seventh Si site, Si is bonded in a 9-coordinate geometry to nine Ru atoms.