Mg6BSb crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted single-bond geometry to one B(1) and two equivalent Sb(1) atoms. In the second Mg site, Mg(2) is bonded in a distorted L-shaped geometry to two equivalent B(1) and two equivalent Sb(1) atoms. In the third Mg site, Mg(3) is bonded in a 4-coordinate geometry to two equivalent B(1) and two equivalent Sb(1) atoms. In the fourth Mg site, Mg(4) is bonded in a 2-coordinate geometry to two equivalent Sb(1) atoms. B(1) is bonded in a 8-coordinate geometry to two equivalent Mg(1), two equivalent Mg(3), and four equivalent Mg(2) atoms. Sb(1) is bonded to two equivalent Mg(3), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(2) atoms to form a mixture of distorted face and corner-sharing SbMg12 cuboctahedra.
Mg6BSb crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted single-bond geometry to one B(1) and two equivalent Sb(1) atoms. The Mg(1)-B(1) bond length is 2.47 Å. There is one shorter (3.23 Å) and one longer (3.34 Å) Mg(1)-Sb(1) bond length. In the second Mg site, Mg(2) is bonded in a distorted L-shaped geometry to two equivalent B(1) and two equivalent Sb(1) atoms. Both Mg(2)-B(1) bond lengths are 2.66 Å. Both Mg(2)-Sb(1) bond lengths are 3.43 Å. In the third Mg site, Mg(3) is bonded in a 4-coordinate geometry to two equivalent B(1) and two equivalent Sb(1) atoms. Both Mg(3)-B(1) bond lengths are 2.49 Å. Both Mg(3)-Sb(1) bond lengths are 3.06 Å. In the fourth Mg site, Mg(4) is bonded in a 2-coordinate geometry to two equivalent Sb(1) atoms. Both Mg(4)-Sb(1) bond lengths are 2.99 Å. B(1) is bonded in a 8-coordinate geometry to two equivalent Mg(1), two equivalent Mg(3), and four equivalent Mg(2) atoms. Sb(1) is bonded to two equivalent Mg(3), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(2) atoms to form a mixture of distorted face and corner-sharing SbMg12 cuboctahedra.