Materials Data on TaSn3 by Materials Project

Abstract

TaSn3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded to twelve equivalent Sn atoms to form TaSn12 cuboctahedra that share corners with six equivalent TaSn12 cuboctahedra, corners with twelve equivalent SnTa4Sn8 cuboctahedra, edges with eighteen equivalent SnTa4Sn8 cuboctahedra, faces with eight equivalent TaSn12 cuboctahedra, and faces with twelve equivalent SnTa4Sn8 cuboctahedra. There are six shorter (3.15 Å) and six longer (3.21 Å) Ta–Sn bond lengths. Sn is bonded to four equivalent Ta and eight equivalent Sn atoms to form distorted SnTa4Sn8 cuboctahedra that share corners with four equivalent TaSn12 cuboctahedra, corners with fourteen equivalent SnTa4Sn8 cuboctahedra, edges with six equivalent TaSn12 cuboctahedra, edges with twelve equivalent SnTa4Sn8 cuboctahedra, faces with four equivalent TaSn12 cuboctahedra, and faces with sixteen equivalent SnTa4Sn8 cuboctahedra. There are a spread of Sn–Sn bond distances ranging from 3.00–3.30 Å.