Materials Data on SnGe3 by Materials Project

Abstract

Sn1Ge3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sn is bonded to twelve Ge atoms to form SnGe12 cuboctahedra that share corners with four equivalent SnGe12 cuboctahedra, corners with eight equivalent GeSn4Ge8 cuboctahedra, edges with eight equivalent SnGe12 cuboctahedra, edges with sixteen equivalent GeSn4Ge8 cuboctahedra, faces with four equivalent SnGe12 cuboctahedra, and faces with fourteen GeSn4Ge8 cuboctahedra. There are four shorter (3.09 Å) and eight longer (3.12 Å) Sn–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four equivalent Sn and eight Ge atoms to form distorted GeSn4Ge8 cuboctahedra that share corners with twelve equivalent GeSn4Ge8 cuboctahedra, edges with eight equivalent SnGe12 cuboctahedra, edges with sixteen GeSn4Ge8 cuboctahedra, faces with four equivalent SnGe12 cuboctahedra, and faces with fourteen GeSn4Ge8 cuboctahedra. There are four shorter (3.09 Å) and four longer (3.12 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded to four equivalent Sn and eight equivalent Ge atoms to form distorted GeSn4Ge8 cuboctahedra that share corners with four equivalent GeSn4Ge8 cuboctahedra, corners with eight equivalent SnGe12 cuboctahedra, edges with twenty-four GeSn4Ge8 cuboctahedra, faces with six equivalent SnGe12 cuboctahedra, and faces with twelve GeSn4Ge8 cuboctahedra.