Materials Data on Sc2Be17 by Materials Project

Abstract

Be17Sc2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Be sites. In the first Be site, Be is bonded to ten Be and two equivalent Sc atoms to form distorted BeSc2Be10 cuboctahedra that share corners with twenty-two BeSc2Be10 cuboctahedra, edges with ten BeSc3Be9 cuboctahedra, and faces with eighteen BeSc2Be10 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.15–2.30 Å. Both Be–Sc bond lengths are 2.84 Å. In the second Be site, Be is bonded to nine Be and three Sc atoms to form a mixture of distorted face, edge, and corner-sharing BeSc3Be9 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.17–2.37 Å. There are a spread of Be–Sc bond distances ranging from 2.78–2.89 Å. In the third Be site, Be is bonded in a 2-coordinate geometry to thirteen Be and one Sc atom. There are one shorter (2.12 Å) and six longer (2.41 Å) Be–Be bond lengths. The Be–Sc bond length is 2.60 Å. In the fourth Be site, Be is bonded to ten Be and two Sc atoms to form a mixture of distorted face, edge, and corner-sharing BeSc2Be10 cuboctahedra. There are one shorter (2.14 Å) and one longer (2.18 Å) Be–Be bond lengths. There are one shorter (2.69 Å) and one longer (2.71 Å) Be–Sc bond lengths. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to eighteen Be atoms. In the second Sc site, Sc is bonded in a 8-coordinate geometry to twenty Be atoms.