Materials Data on Zr5Sn by Materials Project
Zr5Sn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to nine Zr and three equivalent Sn atoms to form distorted ZrZr9Sn3 cuboctahedra that share corners with nine equivalent ZrZr9Sn3 cuboctahedra, corners with nine equivalent SnZr12 cuboctahedra, edges with eighteen ZrZr9Sn3 cuboctahedra, faces with three equivalent SnZr12 cuboctahedra, and faces with seventeen ZrZr9Sn3 cuboctahedra. There are six shorter (3.19 Å) and three longer (3.21 Å) Zr–Zr bond lengths. All Zr–Sn bond lengths are 3.21 Å. In the second Zr site, Zr is bonded to ten Zr and two equivalent Sn atoms to form distorted ZrZr10Sn2 cuboctahedra that share corners with eighteen equivalent ZrZr10Sn2 cuboctahedra, edges with four equivalent SnZr12 cuboctahedra, edges with fourteen ZrZr9Sn3 cuboctahedra, faces with four equivalent SnZr12 cuboctahedra, and faces with sixteen ZrZr9Sn3 cuboctahedra. There are two shorter (3.11 Å) and four longer (3.26 Å) Zr–Zr bond lengths. Both Zr–Sn bond lengths are 3.14 Å. Sn is bonded to twelve Zr atoms to form SnZr12 cuboctahedra that share corners with eighteen equivalent ZrZr9Sn3 cuboctahedra, edges with six equivalent SnZr12 cuboctahedra, edges with twelve equivalent ZrZr10Sn2 cuboctahedra, faces with two equivalent SnZr12 cuboctahedra, and faces with eighteen ZrZr9Sn3 cuboctahedra.