Materials Data on U4Be51B by Materials Project

Abstract

Be51U4B crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are ten inequivalent Be sites. In the first Be site, Be is bonded in a distorted single-bond geometry to four Be, two U, and one B atom. There are one shorter (2.21 Å) and three longer (2.24 Å) Be–Be bond lengths. There are one shorter (2.98 Å) and one longer (3.00 Å) Be–U bond lengths. The Be–B bond length is 2.09 Å. In the second Be site, Be is bonded to ten Be and two U atoms to form a mixture of distorted corner, edge, and face-sharing BeU2Be10 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.13–2.34 Å. There are one shorter (2.97 Å) and one longer (2.98 Å) Be–U bond lengths. In the third Be site, Be is bonded in a distorted single-bond geometry to four Be, two equivalent U, and one B atom. There are a spread of Be–Be bond distances ranging from 2.21–2.25 Å. Both Be–U bond lengths are 2.99 Å. The Be–B bond length is 2.09 Å. In the fourth Be site, Be is bonded to ten Be and two equivalent U atoms to form a mixture of distorted corner, edge, and face-sharing BeU2Be10 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.14–2.24 Å. Both Be–U bond lengths are 2.98 Å. In the fifth Be site, Be is bonded to ten Be and two equivalent U atoms to form distorted BeU2Be10 cuboctahedra that share a cornercorner with one BBe12 cuboctahedra, corners with nineteen BeU2Be10 cuboctahedra, edges with five BeU2Be10 cuboctahedra, a faceface with one BBe12 cuboctahedra, and faces with thirteen BeU2Be10 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.14–2.35 Å. There are one shorter (2.96 Å) and one longer (2.97 Å) Be–U bond lengths. In the sixth Be site, Be is bonded to ten Be and two equivalent U atoms to form a mixture of distorted corner, edge, and face-sharing BeU2Be10 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.14–2.34 Å. There are one shorter (2.97 Å) and one longer (2.99 Å) Be–U bond lengths. In the seventh Be site, Be is bonded to ten Be and two U atoms to form distorted BeU2Be10 cuboctahedra that share corners with nineteen BeU2Be10 cuboctahedra, edges with seven BeU2Be10 cuboctahedra, a faceface with one BBe12 cuboctahedra, and faces with seventeen BeU2Be10 cuboctahedra. There are one shorter (2.14 Å) and two longer (2.22 Å) Be–Be bond lengths. Both Be–U bond lengths are 2.97 Å. In the eighth Be site, Be is bonded to ten Be and two U atoms to form distorted BeU2Be10 cuboctahedra that share a cornercorner with one BBe12 cuboctahedra, corners with twenty-two BeU2Be10 cuboctahedra, edges with five BeU2Be10 cuboctahedra, and faces with twenty BeU2Be10 cuboctahedra. The Be–Be bond length is 2.13 Å. There are one shorter (2.97 Å) and one longer (2.98 Å) Be–U bond lengths. In the ninth Be site, Be is bonded to twelve Be atoms to form a mixture of corner and face-sharing BeBe12 cuboctahedra. In the tenth Be site, Be is bonded to twelve Be atoms to form a mixture of corner and face-sharing BeBe12 cuboctahedra. There are two inequivalent U sites. In the first U site, U is bonded in a 12-coordinate geometry to twenty-four Be atoms. In the second U site, U is bonded in a 3-coordinate geometry to twenty-four Be atoms. B is bonded to twelve Be atoms to form BBe12 cuboctahedra that share corners with twelve BeU2Be10 cuboctahedra and faces with twelve BeU2Be10 cuboctahedra.