BeNi3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Be(1) is bonded to four equivalent Ni(2) and eight equivalent Ni(1) atoms to form BeNi12 cuboctahedra that share corners with four equivalent Be(1)Ni12 cuboctahedra, corners with eight equivalent Ni(2)Be4Ni8 cuboctahedra, edges with eight equivalent Be(1)Ni12 cuboctahedra, edges with sixteen equivalent Ni(1)Be4Ni8 cuboctahedra, faces with four equivalent Be(1)Ni12 cuboctahedra, faces with six equivalent Ni(2)Be4Ni8 cuboctahedra, and faces with eight equivalent Ni(1)Be4Ni8 cuboctahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to four equivalent Be(1), four equivalent Ni(1), and four equivalent Ni(2) atoms to form distorted NiBe4Ni8 cuboctahedra that share corners with twelve equivalent Ni(1)Be4Ni8 cuboctahedra, edges with eight equivalent Be(1)Ni12 cuboctahedra, edges with eight equivalent Ni(1)Be4Ni8 cuboctahedra, edges with eight equivalent Ni(2)Be4Ni8 cuboctahedra, faces with four equivalent Be(1)Ni12 cuboctahedra, faces with four equivalent Ni(2)Be4Ni8 cuboctahedra, and faces with ten equivalent Ni(1)Be4Ni8 cuboctahedra. In the second Ni site, Ni(2) is bonded to four equivalent Be(1) and eight equivalent Ni(1) atoms to form NiBe4Ni8 cuboctahedra that share corners with four equivalent Ni(2)Be4Ni8 cuboctahedra, corners with eight equivalent Be(1)Ni12 cuboctahedra, edges with eight equivalent Ni(2)Be4Ni8 cuboctahedra, edges with sixteen equivalent Ni(1)Be4Ni8 cuboctahedra, faces with four equivalent Ni(2)Be4Ni8 cuboctahedra, faces with six equivalent Be(1)Ni12 cuboctahedra, and faces with eight equivalent Ni(1)Be4Ni8 cuboctahedra.
BeNi3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Be(1) is bonded to four equivalent Ni(2) and eight equivalent Ni(1) atoms to form BeNi12 cuboctahedra that share corners with four equivalent Be(1)Ni12 cuboctahedra, corners with eight equivalent Ni(2)Be4Ni8 cuboctahedra, edges with eight equivalent Be(1)Ni12 cuboctahedra, edges with sixteen equivalent Ni(1)Be4Ni8 cuboctahedra, faces with four equivalent Be(1)Ni12 cuboctahedra, faces with six equivalent Ni(2)Be4Ni8 cuboctahedra, and faces with eight equivalent Ni(1)Be4Ni8 cuboctahedra. All Be(1)-Ni(2) bond lengths are 2.45 Å. All Be(1)-Ni(1) bond lengths are 2.41 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to four equivalent Be(1), four equivalent Ni(1), and four equivalent Ni(2) atoms to form distorted NiBe4Ni8 cuboctahedra that share corners with twelve equivalent Ni(1)Be4Ni8 cuboctahedra, edges with eight equivalent Be(1)Ni12 cuboctahedra, edges with eight equivalent Ni(1)Be4Ni8 cuboctahedra, edges with eight equivalent Ni(2)Be4Ni8 cuboctahedra, faces with four equivalent Be(1)Ni12 cuboctahedra, faces with four equivalent Ni(2)Be4Ni8 cuboctahedra, and faces with ten equivalent Ni(1)Be4Ni8 cuboctahedra. All Ni(1)-Ni(1) bond lengths are 2.45 Å. All Ni(1)-Ni(2) bond lengths are 2.41 Å. In the second Ni site, Ni(2) is bonded to four equivalent Be(1) and eight equivalent Ni(1) atoms to form NiBe4Ni8 cuboctahedra that share corners with four equivalent Ni(2)Be4Ni8 cuboctahedra, corners with eight equivalent Be(1)Ni12 cuboctahedra, edges with eight equivalent Ni(2)Be4Ni8 cuboctahedra, edges with sixteen equivalent Ni(1)Be4Ni8 cuboctahedra, faces with four equivalent Ni(2)Be4Ni8 cuboctahedra, faces with six equivalent Be(1)Ni12 cuboctahedra, and faces with eight equivalent Ni(1)Be4Ni8 cuboctahedra.