Sm3Ti is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded to four equivalent Sm(1), four equivalent Sm(2), and four equivalent Ti(1) atoms to form distorted SmSm8Ti4 cuboctahedra that share corners with twelve equivalent Sm(1)Sm8Ti4 cuboctahedra, edges with eight equivalent Sm(1)Sm8Ti4 cuboctahedra, edges with eight equivalent Sm(2)Sm8Ti4 cuboctahedra, edges with eight equivalent Ti(1)Sm12 cuboctahedra, faces with four equivalent Sm(2)Sm8Ti4 cuboctahedra, faces with four equivalent Ti(1)Sm12 cuboctahedra, and faces with ten equivalent Sm(1)Sm8Ti4 cuboctahedra. In the second Sm site, Sm(2) is bonded to eight equivalent Sm(1) and four equivalent Ti(1) atoms to form SmSm8Ti4 cuboctahedra that share corners with four equivalent Sm(2)Sm8Ti4 cuboctahedra, corners with eight equivalent Ti(1)Sm12 cuboctahedra, edges with eight equivalent Sm(2)Sm8Ti4 cuboctahedra, edges with sixteen equivalent Sm(1)Sm8Ti4 cuboctahedra, faces with four equivalent Sm(2)Sm8Ti4 cuboctahedra, faces with six equivalent Ti(1)Sm12 cuboctahedra, and faces with eight equivalent Sm(1)Sm8Ti4 cuboctahedra. Ti(1) is bonded to four equivalent Sm(2) and eight equivalent Sm(1) atoms to form TiSm12 cuboctahedra that share corners with four equivalent Ti(1)Sm12 cuboctahedra, corners with eight equivalent Sm(2)Sm8Ti4 cuboctahedra, edges with eight equivalent Ti(1)Sm12 cuboctahedra, edges with sixteen equivalent Sm(1)Sm8Ti4 cuboctahedra, faces with four equivalent Ti(1)Sm12 cuboctahedra, faces with six equivalent Sm(2)Sm8Ti4 cuboctahedra, and faces with eight equivalent Sm(1)Sm8Ti4 cuboctahedra.
Sm3Ti is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded to four equivalent Sm(1), four equivalent Sm(2), and four equivalent Ti(1) atoms to form distorted SmSm8Ti4 cuboctahedra that share corners with twelve equivalent Sm(1)Sm8Ti4 cuboctahedra, edges with eight equivalent Sm(1)Sm8Ti4 cuboctahedra, edges with eight equivalent Sm(2)Sm8Ti4 cuboctahedra, edges with eight equivalent Ti(1)Sm12 cuboctahedra, faces with four equivalent Sm(2)Sm8Ti4 cuboctahedra, faces with four equivalent Ti(1)Sm12 cuboctahedra, and faces with ten equivalent Sm(1)Sm8Ti4 cuboctahedra. All Sm(1)-Sm(1) bond lengths are 3.46 Å. All Sm(1)-Sm(2) bond lengths are 3.45 Å. All Sm(1)-Ti(1) bond lengths are 3.45 Å. In the second Sm site, Sm(2) is bonded to eight equivalent Sm(1) and four equivalent Ti(1) atoms to form SmSm8Ti4 cuboctahedra that share corners with four equivalent Sm(2)Sm8Ti4 cuboctahedra, corners with eight equivalent Ti(1)Sm12 cuboctahedra, edges with eight equivalent Sm(2)Sm8Ti4 cuboctahedra, edges with sixteen equivalent Sm(1)Sm8Ti4 cuboctahedra, faces with four equivalent Sm(2)Sm8Ti4 cuboctahedra, faces with six equivalent Ti(1)Sm12 cuboctahedra, and faces with eight equivalent Sm(1)Sm8Ti4 cuboctahedra. All Sm(2)-Ti(1) bond lengths are 3.46 Å. Ti(1) is bonded to four equivalent Sm(2) and eight equivalent Sm(1) atoms to form TiSm12 cuboctahedra that share corners with four equivalent Ti(1)Sm12 cuboctahedra, corners with eight equivalent Sm(2)Sm8Ti4 cuboctahedra, edges with eight equivalent Ti(1)Sm12 cuboctahedra, edges with sixteen equivalent Sm(1)Sm8Ti4 cuboctahedra, faces with four equivalent Ti(1)Sm12 cuboctahedra, faces with six equivalent Sm(2)Sm8Ti4 cuboctahedra, and faces with eight equivalent Sm(1)Sm8Ti4 cuboctahedra.