Materials Data on Be8Ru by Materials Project

Abstract

Be8Ru crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are six inequivalent Be sites. In the first Be site, Be is bonded to nine Be and three equivalent Ru atoms to form distorted BeBe9Ru3 cuboctahedra that share corners with six equivalent BeBe10Ru2 cuboctahedra, edges with six equivalent BeBe9Ru3 cuboctahedra, and faces with ten BeBe9Ru3 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.11–2.43 Å. All Be–Ru bond lengths are 2.44 Å. In the second Be site, Be is bonded in a distorted q6 geometry to nine Be and two equivalent Ru atoms. There are a spread of Be–Be bond distances ranging from 2.08–2.41 Å. Both Be–Ru bond lengths are 2.49 Å. In the third Be site, Be is bonded in a 2-coordinate geometry to ten Be and one Ru atom. There are one shorter (2.13 Å) and three longer (2.63 Å) Be–Be bond lengths. The Be–Ru bond length is 2.31 Å. In the fourth Be site, Be is bonded to ten Be and two equivalent Ru atoms to form distorted BeBe10Ru2 cuboctahedra that share corners with eight BeBe9Ru3 cuboctahedra, edges with two equivalent BeBe10Ru2 cuboctahedra, and faces with fourteen BeBe9Ru3 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.03–2.50 Å. Both Be–Ru bond lengths are 2.42 Å. In the fifth Be site, Be is bonded in a 6-coordinate geometry to twelve Be atoms. In the sixth Be site, Be is bonded in a 3-coordinate geometry to twelve Be and three equivalent Ru atoms. All Be–Ru bond lengths are 2.51 Å. Ru is bonded in a 1-coordinate geometry to sixteen Be atoms.