Materials Data on MgSiSb2 by Materials Project

Abstract

MgSiSb2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent Sb3- atoms to form MgSb4 tetrahedra that share corners with four equivalent MgSb4 tetrahedra and corners with eight equivalent SiSb4 tetrahedra. All Mg–Sb bond lengths are 2.84 Å. Si4+ is bonded to four equivalent Sb3- atoms to form SiSb4 tetrahedra that share corners with four equivalent SiSb4 tetrahedra and corners with eight equivalent MgSb4 tetrahedra. All Si–Sb bond lengths are 2.61 Å. Sb3- is bonded to two equivalent Mg2+ and two equivalent Si4+ atoms to form corner-sharing SbMg2Si2 tetrahedra.