Materials Data on U5B4Rh15 by Materials Project

Abstract

U5Rh15B4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent U sites. In the first U site, U is bonded to twelve Rh atoms to form URh12 cuboctahedra that share corners with twelve URh12 cuboctahedra, faces with six URh12 cuboctahedra, and faces with four equivalent BRh6 octahedra. There are a spread of U–Rh bond distances ranging from 2.85–3.02 Å. In the second U site, U is bonded to twelve Rh atoms to form URh12 cuboctahedra that share corners with twelve URh12 cuboctahedra, faces with six URh12 cuboctahedra, and faces with eight BRh6 octahedra. There are a spread of U–Rh bond distances ranging from 2.96–3.00 Å. In the third U site, U is bonded to twelve Rh atoms to form URh12 cuboctahedra that share corners with twelve URh12 cuboctahedra, faces with six URh12 cuboctahedra, and faces with eight equivalent BRh6 octahedra. All U–Rh bond lengths are 2.98 Å. There are six inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted single-bond geometry to four equivalent U and one B atom. The Rh–B bond length is 2.00 Å. In the second Rh site, Rh is bonded to four equivalent U and two B atoms to form a mixture of distorted corner, edge, and face-sharing RhU4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. There are one shorter (2.11 Å) and one longer (2.22 Å) Rh–B bond lengths. In the third Rh site, Rh is bonded to four equivalent U and two equivalent B atoms to form a mixture of distorted corner, edge, and face-sharing RhU4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–B bond lengths are 2.15 Å. In the fourth Rh site, Rh is bonded in a distorted square co-planar geometry to four equivalent U atoms. In the fifth Rh site, Rh is bonded to four U and two equivalent B atoms to form a mixture of distorted corner, edge, and face-sharing RhU4B2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. Both Rh–B bond lengths are 2.11 Å. In the sixth Rh site, Rh is bonded to four U and two equivalent B atoms to form a mixture of distorted corner, edge, and face-sharing RhU4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–B bond lengths are 2.11 Å. There are two inequivalent B sites. In the first B site, B is bonded to six Rh atoms to form BRh6 octahedra that share corners with five BRh6 octahedra and faces with eight URh12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second B site, B is bonded to six Rh atoms to form BRh6 octahedra that share corners with six BRh6 octahedra and faces with eight URh12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°.