Materials Data on CaBe13 by Materials Project

Abstract

CaBe13 crystallizes in the cubic Fm-3c space group. The structure is three-dimensional. Ca is bonded in a 1-coordinate geometry to twenty-four equivalent Be atoms. All Ca–Be bond lengths are 3.02 Å. There are two inequivalent Be sites. In the first Be site, Be is bonded to twelve equivalent Be atoms to form a mixture of face and corner-sharing BeBe12 cuboctahedra. All Be–Be bond lengths are 2.14 Å. In the second Be site, Be is bonded to two equivalent Ca and ten Be atoms to form distorted BeCa2Be10 cuboctahedra that share corners with twenty-eight BeBe12 cuboctahedra, edges with eight equivalent BeCa2Be10 cuboctahedra, and faces with twenty-five BeBe12 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.21–2.29 Å.