Mg2Sb3 crystallizes in the trigonal P-3m1 space group. Mg(1) is bonded in a 7-coordinate geometry to three equivalent Sb(2) and four equivalent Sb(1) atoms. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 7-coordinate geometry to four equivalent Mg(1) and three equivalent Sb(1) atoms. In the second Sb site, Sb(2) is bonded to six equivalent Mg(1) atoms to form distorted edge-sharing SbMg6 octahedra.
Mg2Sb3 crystallizes in the trigonal P-3m1 space group. Mg(1) is bonded in a 7-coordinate geometry to three equivalent Sb(2) and four equivalent Sb(1) atoms. All Mg(1)-Sb(2) bond lengths are 2.98 Å. There is one shorter (3.11 Å) and three longer (3.32 Å) Mg(1)-Sb(1) bond lengths. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 7-coordinate geometry to four equivalent Mg(1) and three equivalent Sb(1) atoms. All Sb(1)-Sb(1) bond lengths are 2.97 Å. In the second Sb site, Sb(2) is bonded to six equivalent Mg(1) atoms to form distorted edge-sharing SbMg6 octahedra.