Materials Data on Sm3Zr by Materials Project
Sm3Zr is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to eight Sm and four equivalent Zr atoms to form SmSm8Zr4 cuboctahedra that share corners with twelve equivalent SmSm8Zr4 cuboctahedra, edges with eight equivalent ZrSm12 cuboctahedra, edges with sixteen SmSm8Zr4 cuboctahedra, faces with four equivalent ZrSm12 cuboctahedra, and faces with fourteen SmSm8Zr4 cuboctahedra. There are four shorter (3.50 Å) and four longer (3.51 Å) Sm–Sm bond lengths. All Sm–Zr bond lengths are 3.50 Å. In the second Sm site, Sm is bonded to eight equivalent Sm and four equivalent Zr atoms to form SmSm8Zr4 cuboctahedra that share corners with four equivalent SmSm8Zr4 cuboctahedra, corners with eight equivalent ZrSm12 cuboctahedra, edges with twenty-four SmSm8Zr4 cuboctahedra, faces with six equivalent ZrSm12 cuboctahedra, and faces with twelve SmSm8Zr4 cuboctahedra. All Sm–Zr bond lengths are 3.51 Å. Zr is bonded to twelve Sm atoms to form ZrSm12 cuboctahedra that share corners with four equivalent ZrSm12 cuboctahedra, corners with eight equivalent SmSm8Zr4 cuboctahedra, edges with eight equivalent ZrSm12 cuboctahedra, edges with sixteen equivalent SmSm8Zr4 cuboctahedra, faces with four equivalent ZrSm12 cuboctahedra, and faces with fourteen SmSm8Zr4 cuboctahedra.