LiNi3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Li(1) is bonded to four equivalent Ni(2) and eight equivalent Ni(1) atoms to form LiNi12 cuboctahedra that share corners with four equivalent Li(1)Ni12 cuboctahedra, corners with eight equivalent Ni(2)Li4Ni8 cuboctahedra, corners with sixteen equivalent Ni(1)Li4Ni4 cuboctahedra, edges with eight equivalent Li(1)Ni12 cuboctahedra, edges with eight equivalent Ni(1)Li4Ni4 cuboctahedra, faces with four equivalent Li(1)Ni12 cuboctahedra, and faces with six equivalent Ni(2)Li4Ni8 cuboctahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to four equivalent Li(1) and four equivalent Ni(2) atoms to form distorted NiLi4Ni4 cuboctahedra that share corners with eight equivalent Li(1)Ni12 cuboctahedra, corners with eight equivalent Ni(1)Li4Ni4 cuboctahedra, corners with eight equivalent Ni(2)Li4Ni8 cuboctahedra, edges with four equivalent Li(1)Ni12 cuboctahedra, edges with four equivalent Ni(2)Li4Ni8 cuboctahedra, edges with twelve equivalent Ni(1)Li4Ni4 cuboctahedra, and faces with six equivalent Ni(1)Li4Ni4 cuboctahedra. In the second Ni site, Ni(2) is bonded to four equivalent Li(1) and eight equivalent Ni(1) atoms to form distorted NiLi4Ni8 cuboctahedra that share corners with four equivalent Ni(2)Li4Ni8 cuboctahedra, corners with eight equivalent Li(1)Ni12 cuboctahedra, corners with sixteen equivalent Ni(1)Li4Ni4 cuboctahedra, edges with eight equivalent Ni(1)Li4Ni4 cuboctahedra, edges with eight equivalent Ni(2)Li4Ni8 cuboctahedra, faces with four equivalent Ni(2)Li4Ni8 cuboctahedra, and faces with six equivalent Li(1)Ni12 cuboctahedra.
LiNi3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Li(1) is bonded to four equivalent Ni(2) and eight equivalent Ni(1) atoms to form LiNi12 cuboctahedra that share corners with four equivalent Li(1)Ni12 cuboctahedra, corners with eight equivalent Ni(2)Li4Ni8 cuboctahedra, corners with sixteen equivalent Ni(1)Li4Ni4 cuboctahedra, edges with eight equivalent Li(1)Ni12 cuboctahedra, edges with eight equivalent Ni(1)Li4Ni4 cuboctahedra, faces with four equivalent Li(1)Ni12 cuboctahedra, and faces with six equivalent Ni(2)Li4Ni8 cuboctahedra. All Li(1)-Ni(2) bond lengths are 2.47 Å. All Li(1)-Ni(1) bond lengths are 2.45 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to four equivalent Li(1) and four equivalent Ni(2) atoms to form distorted NiLi4Ni4 cuboctahedra that share corners with eight equivalent Li(1)Ni12 cuboctahedra, corners with eight equivalent Ni(1)Li4Ni4 cuboctahedra, corners with eight equivalent Ni(2)Li4Ni8 cuboctahedra, edges with four equivalent Li(1)Ni12 cuboctahedra, edges with four equivalent Ni(2)Li4Ni8 cuboctahedra, edges with twelve equivalent Ni(1)Li4Ni4 cuboctahedra, and faces with six equivalent Ni(1)Li4Ni4 cuboctahedra. All Ni(1)-Ni(2) bond lengths are 2.45 Å. In the second Ni site, Ni(2) is bonded to four equivalent Li(1) and eight equivalent Ni(1) atoms to form distorted NiLi4Ni8 cuboctahedra that share corners with four equivalent Ni(2)Li4Ni8 cuboctahedra, corners with eight equivalent Li(1)Ni12 cuboctahedra, corners with sixteen equivalent Ni(1)Li4Ni4 cuboctahedra, edges with eight equivalent Ni(1)Li4Ni4 cuboctahedra, edges with eight equivalent Ni(2)Li4Ni8 cuboctahedra, faces with four equivalent Ni(2)Li4Ni8 cuboctahedra, and faces with six equivalent Li(1)Ni12 cuboctahedra.