Pd3Ti is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six equivalent Pd(1) and six equivalent Pd(2) atoms to form TiPd12 cuboctahedra that share corners with six equivalent Ti(1)Pd12 cuboctahedra, corners with twelve equivalent Pd(1)Ti4Pd8 cuboctahedra, edges with six equivalent Pd(1)Ti4Pd8 cuboctahedra, edges with twelve equivalent Pd(2)Ti4Pd8 cuboctahedra, faces with two equivalent Ti(1)Pd12 cuboctahedra, faces with six equivalent Ti(2)Pd12 cuboctahedra, faces with six equivalent Pd(1)Ti4Pd8 cuboctahedra, and faces with six equivalent Pd(2)Ti4Pd8 cuboctahedra. In the second Ti site, Ti(2) is bonded to six equivalent Pd(1) and six equivalent Pd(2) atoms to form TiPd12 cuboctahedra that share corners with twelve equivalent Ti(2)Pd12 cuboctahedra, edges with twelve equivalent Pd(1)Ti4Pd8 cuboctahedra, edges with twelve equivalent Pd(2)Ti4Pd8 cuboctahedra, faces with six equivalent Ti(1)Pd12 cuboctahedra, faces with six equivalent Pd(1)Ti4Pd8 cuboctahedra, and faces with six equivalent Pd(2)Ti4Pd8 cuboctahedra. There are two inequivalent Pd sites. In the first Pd site, Pd(2) is bonded to two equivalent Ti(1), two equivalent Ti(2), four equivalent Pd(1), and four equivalent Pd(2) atoms to form distorted PdTi4Pd8 cuboctahedra that share corners with twelve equivalent Pd(2)Ti4Pd8 cuboctahedra, edges with four equivalent Ti(1)Pd12 cuboctahedra, edges with four equivalent Ti(2)Pd12 cuboctahedra, edges with eight equivalent Pd(1)Ti4Pd8 cuboctahedra, edges with eight equivalent Pd(2)Ti4Pd8 cuboctahedra, faces with two equivalent Ti(1)Pd12 cuboctahedra, faces with two equivalent Ti(2)Pd12 cuboctahedra, faces with four equivalent Pd(2)Ti4Pd8 cuboctahedra, and faces with ten equivalent Pd(1)Ti4Pd8 cuboctahedra. In the second Pd site, Pd(1) is bonded to two equivalent Ti(1), two equivalent Ti(2), four equivalent Pd(1), and four equivalent Pd(2) atoms to form distorted PdTi4Pd8 cuboctahedra that share corners with four equivalent Ti(1)Pd12 cuboctahedra, corners with fourteen equivalent Pd(1)Ti4Pd8 cuboctahedra, edges with two equivalent Ti(1)Pd12 cuboctahedra, edges with four equivalent Ti(2)Pd12 cuboctahedra, edges with four equivalent Pd(1)Ti4Pd8 cuboctahedra, edges with eight equivalent Pd(2)Ti4Pd8 cuboctahedra, faces with two equivalent Ti(1)Pd12 cuboctahedra, faces with two equivalent Ti(2)Pd12 cuboctahedra, faces with six equivalent Pd(1)Ti4Pd8 cuboctahedra, and faces with ten equivalent Pd(2)Ti4Pd8 cuboctahedra.
Pd3Ti is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six equivalent Pd(1) and six equivalent Pd(2) atoms to form TiPd12 cuboctahedra that share corners with six equivalent Ti(1)Pd12 cuboctahedra, corners with twelve equivalent Pd(1)Ti4Pd8 cuboctahedra, edges with six equivalent Pd(1)Ti4Pd8 cuboctahedra, edges with twelve equivalent Pd(2)Ti4Pd8 cuboctahedra, faces with two equivalent Ti(1)Pd12 cuboctahedra, faces with six equivalent Ti(2)Pd12 cuboctahedra, faces with six equivalent Pd(1)Ti4Pd8 cuboctahedra, and faces with six equivalent Pd(2)Ti4Pd8 cuboctahedra. All Ti(1)-Pd(1) bond lengths are 2.76 Å. All Ti(1)-Pd(2) bond lengths are 2.75 Å. In the second Ti site, Ti(2) is bonded to six equivalent Pd(1) and six equivalent Pd(2) atoms to form TiPd12 cuboctahedra that share corners with twelve equivalent Ti(2)Pd12 cuboctahedra, edges with twelve equivalent Pd(1)Ti4Pd8 cuboctahedra, edges with twelve equivalent Pd(2)Ti4Pd8 cuboctahedra, faces with six equivalent Ti(1)Pd12 cuboctahedra, faces with six equivalent Pd(1)Ti4Pd8 cuboctahedra, and faces with six equivalent Pd(2)Ti4Pd8 cuboctahedra. All Ti(2)-Pd(1) bond lengths are 2.75 Å. All Ti(2)-Pd(2) bond lengths are 2.76 Å. There are two inequivalent Pd sites. In the first Pd site, Pd(2) is bonded to two equivalent Ti(1), two equivalent Ti(2), four equivalent Pd(1), and four equivalent Pd(2) atoms to form distorted PdTi4Pd8 cuboctahedra that share corners with twelve equivalent Pd(2)Ti4Pd8 cuboctahedra, edges with four equivalent Ti(1)Pd12 cuboctahedra, edges with four equivalent Ti(2)Pd12 cuboctahedra, edges with eight equivalent Pd(1)Ti4Pd8 cuboctahedra, edges with eight equivalent Pd(2)Ti4Pd8 cuboctahedra, faces with two equivalent Ti(1)Pd12 cuboctahedra, faces with two equivalent Ti(2)Pd12 cuboctahedra, faces with four equivalent Pd(2)Ti4Pd8 cuboctahedra, and faces with ten equivalent Pd(1)Ti4Pd8 cuboctahedra. All Pd(2)-Pd(1) bond lengths are 2.75 Å. There are two shorter (2.75 Å) and two longer (2.76 Å) Pd(2)-Pd(2) bond lengths. In the second Pd site, Pd(1) is bonded to two equivalent Ti(1), two equivalent Ti(2), four equivalent Pd(1), and four equivalent Pd(2) atoms to form distorted PdTi4Pd8 cuboctahedra that share corners with four equivalent Ti(1)Pd12 cuboctahedra, corners with fourteen equivalent Pd(1)Ti4Pd8 cuboctahedra, edges with two equivalent Ti(1)Pd12 cuboctahedra, edges with four equivalent Ti(2)Pd12 cuboctahedra, edges with four equivalent Pd(1)Ti4Pd8 cuboctahedra, edges with eight equivalent Pd(2)Ti4Pd8 cuboctahedra, faces with two equivalent Ti(1)Pd12 cuboctahedra, faces with two equivalent Ti(2)Pd12 cuboctahedra, faces with six equivalent Pd(1)Ti4Pd8 cuboctahedra, and faces with ten equivalent Pd(2)Ti4Pd8 cuboctahedra. All Pd(1)-Pd(1) bond lengths are 2.76 Å.