Materials Data on ZrSn by Materials Project

Abstract

ZrSn crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to six Zr and six Sn atoms to form distorted ZrZr6Sn6 cuboctahedra that share corners with four equivalent SnZr6Sn6 cuboctahedra, corners with fourteen equivalent ZrZr6Sn6 cuboctahedra, edges with eight ZrZr6Sn6 cuboctahedra, edges with ten SnZr6Sn6 cuboctahedra, faces with eight ZrZr6Sn6 cuboctahedra, and faces with twelve SnZr6Sn6 cuboctahedra. There are two shorter (3.20 Å) and four longer (3.21 Å) Zr–Zr bond lengths. All Zr–Sn bond lengths are 3.20 Å. In the second Zr site, Zr is bonded to six equivalent Zr and six equivalent Sn atoms to form distorted ZrZr6Sn6 cuboctahedra that share corners with six equivalent ZrZr6Sn6 cuboctahedra, corners with twelve equivalent SnZr6Sn6 cuboctahedra, edges with six equivalent SnZr6Sn6 cuboctahedra, edges with twelve equivalent ZrZr6Sn6 cuboctahedra, faces with eight ZrZr6Sn6 cuboctahedra, and faces with twelve SnZr6Sn6 cuboctahedra. All Zr–Sn bond lengths are 3.20 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to six equivalent Zr and six equivalent Sn atoms to form distorted SnZr6Sn6 cuboctahedra that share corners with six equivalent SnZr6Sn6 cuboctahedra, corners with twelve equivalent ZrZr6Sn6 cuboctahedra, edges with six equivalent ZrZr6Sn6 cuboctahedra, edges with twelve equivalent SnZr6Sn6 cuboctahedra, faces with eight SnZr6Sn6 cuboctahedra, and faces with twelve ZrZr6Sn6 cuboctahedra. All Sn–Sn bond lengths are 3.22 Å. In the second Sn site, Sn is bonded to six Zr and six Sn atoms to form distorted SnZr6Sn6 cuboctahedra that share corners with four equivalent ZrZr6Sn6 cuboctahedra, corners with fourteen equivalent SnZr6Sn6 cuboctahedra, edges with eight SnZr6Sn6 cuboctahedra, edges with ten ZrZr6Sn6 cuboctahedra, faces with eight SnZr6Sn6 cuboctahedra, and faces with twelve ZrZr6Sn6 cuboctahedra. There are two shorter (3.16 Å) and two longer (3.25 Å) Sn–Sn bond lengths.