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NiBe is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Be is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. All Be–Ni bond lengths are 2.26 Å. Ni is bonded in a body-centered cubic geometry to eight equivalent Be atoms.
Be3Ni is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Be sites. In the first Be site, Be is bonded to eight Be and four equivalent Ni atoms to form BeBe8Ni4 cuboctahedra that share corners with twelve equivalent BeBe8Ni4 cuboctahedra, edges with eight equivalent BeBe8Ni4 cuboctahedra, edges with eight equivalent NiBe12 cuboctahedra, faces with four equivalent NiBe12 cuboctahedra, and faces with ten equivalent BeBe8Ni4 cuboctahedra. There are four shorter (2.22 Å) and four longer (2.32 Å) Be–Be bond lengths. All Be–Ni bond lengths are 2.32 Å. In the second Be site, Be is bonded in a distorted square co-planar geometry to eight equivalent Be and four equivalent Ni atoms. All Be–Ni bond lengths are 2.22 Å. Ni is bonded to twelve Be atoms to form NiBe12 cuboctahedra that share corners with four equivalent NiBe12 cuboctahedra, edges with eight equivalent NiBe12 cuboctahedra, edges with sixteen equivalent BeBe8Ni4 cuboctahedra, faces with four equivalent NiBe12 cuboctahedra, and faces with eight equivalent BeBe8Ni4 cuboctahedra.
BeNi3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Be is bonded to twelve Ni atoms to form BeNi12 cuboctahedra that share corners with four equivalent BeNi12 cuboctahedra, corners with eight equivalent NiBe4Ni8 cuboctahedra, edges with eight equivalent BeNi12 cuboctahedra, edges with sixteen equivalent NiBe4Ni8 cuboctahedra, faces with four equivalent BeNi12 cuboctahedra, and faces with fourteen NiBe4Ni8 cuboctahedra. There are eight shorter (2.41 Å) and four longer (2.45 Å) Be–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Be and eight Ni atoms to form distorted NiBe4Ni8 cuboctahedra that share corners with twelve equivalent NiBe4Ni8 cuboctahedra, edges with eight equivalent BeNi12 cuboctahedra, edges with sixteen NiBe4Ni8 cuboctahedra, faces with four equivalent BeNi12 cuboctahedra, and faces with fourteen NiBe4Ni8 cuboctahedra. There are four shorter (2.41 Å) and four longer (2.45 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to four equivalent Be and eight equivalent Ni atoms to form NiBe4Ni8 cuboctahedra that share corners with four equivalent NiBe4Ni8 cuboctahedra, corners with eight equivalent BeNi12 cuboctahedra, edges with twenty-four NiBe4Ni8 cuboctahedra, faces with six equivalent BeNi12 cuboctahedra, and faces with twelve NiBe4Ni8 cuboctahedra.