Materials Data on InSn3 by Materials Project

Abstract

InSn3 is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. In is bonded to six equivalent In and six equivalent Sn atoms to form InIn6Sn6 cuboctahedra that share corners with six equivalent InIn6Sn6 cuboctahedra, corners with twelve equivalent SnSn12 cuboctahedra, edges with six equivalent InIn6Sn6 cuboctahedra, edges with twelve equivalent SnIn3Sn9 cuboctahedra, faces with six equivalent InIn6Sn6 cuboctahedra, and faces with fourteen SnSn12 cuboctahedra. All In–In bond lengths are 3.37 Å. All In–Sn bond lengths are 3.41 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to twelve Sn atoms to form SnSn12 cuboctahedra that share corners with six equivalent SnSn12 cuboctahedra, corners with twelve equivalent InIn6Sn6 cuboctahedra, edges with eighteen SnSn12 cuboctahedra, faces with two equivalent InIn6Sn6 cuboctahedra, and faces with eighteen SnSn12 cuboctahedra. There are six shorter (3.37 Å) and six longer (3.42 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded to three equivalent In and nine Sn atoms to form distorted SnIn3Sn9 cuboctahedra that share corners with eighteen equivalent SnIn3Sn9 cuboctahedra, edges with six equivalent InIn6Sn6 cuboctahedra, edges with twelve SnSn12 cuboctahedra, faces with six equivalent InIn6Sn6 cuboctahedra, and faces with fourteen SnSn12 cuboctahedra. All Sn–Sn bond lengths are 3.37 Å.