FeBe2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded to six equivalent Be(2) and six equivalent Fe(1) atoms to form a mixture of edge, corner, and face-sharing BeBe6Fe6 cuboctahedra. In the second Be site, Be(2) is bonded to two equivalent Be(1), four equivalent Be(2), and six equivalent Fe(1) atoms to form a mixture of edge, corner, and face-sharing BeBe6Fe6 cuboctahedra. Fe(1) is bonded in a 16-coordinate geometry to three equivalent Be(1), nine equivalent Be(2), and four equivalent Fe(1) atoms.
FeBe2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded to six equivalent Be(2) and six equivalent Fe(1) atoms to form a mixture of edge, corner, and face-sharing BeBe6Fe6 cuboctahedra. All Be(1)-Be(2) bond lengths are 2.10 Å. All Be(1)-Fe(1) bond lengths are 2.45 Å. In the second Be site, Be(2) is bonded to two equivalent Be(1), four equivalent Be(2), and six equivalent Fe(1) atoms to form a mixture of edge, corner, and face-sharing BeBe6Fe6 cuboctahedra. There are two shorter (2.05 Å) and two longer (2.14 Å) Be(2)-Be(2) bond lengths. There are two shorter (2.43 Å) and four longer (2.46 Å) Be(2)-Fe(1) bond lengths. Fe(1) is bonded in a 16-coordinate geometry to three equivalent Be(1), nine equivalent Be(2), and four equivalent Fe(1) atoms. All Fe(1)-Fe(1) bond lengths are 2.56 Å.