Materials Data on Tc3Sn by Materials Project

Abstract

Tc3Sn is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tc+1.33- sites. In the first Tc+1.33- site, Tc+1.33- is bonded to eight Tc+1.33- and four equivalent Sn4+ atoms to form TcTc8Sn4 cuboctahedra that share corners with four equivalent SnTc12 cuboctahedra, corners with fourteen TcTc8Sn4 cuboctahedra, edges with six equivalent SnTc12 cuboctahedra, edges with twelve TcTc8Sn4 cuboctahedra, faces with four equivalent SnTc12 cuboctahedra, and faces with sixteen TcTc8Sn4 cuboctahedra. There are a spread of Tc–Tc bond distances ranging from 2.80–2.86 Å. All Tc–Sn bond lengths are 2.83 Å. In the second Tc+1.33- site, Tc+1.33- is bonded to eight Tc+1.33- and four equivalent Sn4+ atoms to form TcTc8Sn4 cuboctahedra that share corners with four equivalent SnTc12 cuboctahedra, corners with fourteen TcTc8Sn4 cuboctahedra, edges with six equivalent SnTc12 cuboctahedra, edges with twelve TcTc8Sn4 cuboctahedra, faces with four equivalent SnTc12 cuboctahedra, and faces with sixteen TcTc8Sn4 cuboctahedra. Both Tc–Tc bond lengths are 2.81 Å. All Tc–Sn bond lengths are 2.83 Å. Sn4+ is bonded to twelve Tc+1.33- atoms to form SnTc12 cuboctahedra that share corners with six equivalent SnTc12 cuboctahedra, corners with twelve TcTc8Sn4 cuboctahedra, edges with eighteen TcTc8Sn4 cuboctahedra, faces with eight equivalent SnTc12 cuboctahedra, and faces with twelve TcTc8Sn4 cuboctahedra.