Materials Data on U4(BRu4)3 by Materials Project
U4(Ru4B)3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded to twelve Ru atoms to form URu12 cuboctahedra that share corners with twelve URu12 cuboctahedra, faces with six URu12 cuboctahedra, and faces with four equivalent BRu6 octahedra. There are a spread of U–Ru bond distances ranging from 2.82–3.00 Å. In the second U site, U is bonded to twelve Ru atoms to form URu12 cuboctahedra that share corners with twelve URu12 cuboctahedra, faces with six URu12 cuboctahedra, and faces with eight BRu6 octahedra. There are a spread of U–Ru bond distances ranging from 2.91–2.95 Å. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded in a distorted single-bond geometry to four equivalent U and one B atom. The Ru–B bond length is 2.02 Å. In the second Ru site, Ru is bonded to four equivalent U and two B atoms to form a mixture of distorted edge, face, and corner-sharing RuU4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. There are one shorter (2.10 Å) and one longer (2.17 Å) Ru–B bond lengths. In the third Ru site, Ru is bonded in a distorted square co-planar geometry to four equivalent U atoms. In the fourth Ru site, Ru is bonded to four U and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing RuU4B2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. Both Ru–B bond lengths are 2.08 Å. In the fifth Ru site, Ru is bonded to four equivalent U and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing RuU4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Ru–B bond lengths are 2.08 Å. There are two inequivalent B sites. In the first B site, B is bonded to six Ru atoms to form BRu6 octahedra that share corners with five BRu6 octahedra and faces with eight URu12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second B site, B is bonded to six Ru atoms to form BRu6 octahedra that share corners with six BRu6 octahedra and faces with eight equivalent URu12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.