Materials Data on Th3Mg by Materials Project

Abstract

MgTh3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Th atoms to form MgTh12 cuboctahedra that share corners with four equivalent MgTh12 cuboctahedra, corners with eight equivalent ThTh8Mg4 cuboctahedra, edges with eight equivalent MgTh12 cuboctahedra, edges with sixteen equivalent ThTh8Mg4 cuboctahedra, faces with four equivalent MgTh12 cuboctahedra, and faces with fourteen ThTh8Mg4 cuboctahedra. There are four shorter (3.48 Å) and eight longer (3.53 Å) Mg–Th bond lengths. There are two inequivalent Th sites. In the first Th site, Th is bonded to four equivalent Mg and eight equivalent Th atoms to form ThTh8Mg4 cuboctahedra that share corners with four equivalent ThTh8Mg4 cuboctahedra, corners with eight equivalent MgTh12 cuboctahedra, edges with twenty-four ThTh8Mg4 cuboctahedra, faces with six equivalent MgTh12 cuboctahedra, and faces with twelve ThTh8Mg4 cuboctahedra. All Th–Th bond lengths are 3.53 Å. In the second Th site, Th is bonded to four equivalent Mg and eight Th atoms to form ThTh8Mg4 cuboctahedra that share corners with twelve equivalent ThTh8Mg4 cuboctahedra, edges with eight equivalent MgTh12 cuboctahedra, edges with sixteen ThTh8Mg4 cuboctahedra, faces with four equivalent MgTh12 cuboctahedra, and faces with fourteen ThTh8Mg4 cuboctahedra. All Th–Th bond lengths are 3.48 Å.