Materials Data on BeAl3 by Materials Project

Abstract

BeAl3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Be is bonded to twelve Al atoms to form BeAl12 cuboctahedra that share corners with four equivalent BeAl12 cuboctahedra, corners with eight equivalent AlBe4Al8 cuboctahedra, edges with eight equivalent BeAl12 cuboctahedra, edges with sixteen equivalent AlBe4Al8 cuboctahedra, faces with four equivalent BeAl12 cuboctahedra, and faces with fourteen AlBe4Al8 cuboctahedra. There are eight shorter (2.74 Å) and four longer (2.75 Å) Be–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Be and eight Al atoms to form AlBe4Al8 cuboctahedra that share corners with twelve equivalent AlBe4Al8 cuboctahedra, edges with eight equivalent BeAl12 cuboctahedra, edges with sixteen AlBe4Al8 cuboctahedra, faces with four equivalent BeAl12 cuboctahedra, and faces with fourteen AlBe4Al8 cuboctahedra. There are four shorter (2.74 Å) and four longer (2.75 Å) Al–Al bond lengths. In the second Al site, Al is bonded to four equivalent Be and eight equivalent Al atoms to form AlBe4Al8 cuboctahedra that share corners with four equivalent AlBe4Al8 cuboctahedra, corners with eight equivalent BeAl12 cuboctahedra, edges with twenty-four AlBe4Al8 cuboctahedra, faces with six equivalent BeAl12 cuboctahedra, and faces with twelve AlBe4Al8 cuboctahedra.