Mg6BSi 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 Si(1) atoms. In the second Mg site, Mg(2) is bonded in a water-like geometry to two equivalent B(1) atoms. In the third Mg site, Mg(3) is bonded in a distorted water-like geometry to two equivalent Si(1) atoms. In the fourth Mg site, Mg(4) is bonded in a distorted square co-planar geometry to two equivalent B(1) and two equivalent Si(1) atoms. B(1) is bonded in a 8-coordinate geometry to two equivalent Mg(1), two equivalent Mg(4), and four equivalent Mg(2) atoms. Si(1) is bonded in a 8-coordinate geometry to two equivalent Mg(3), two equivalent Mg(4), and four equivalent Mg(1) atoms.
Mg6BSi 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 Si(1) atoms. The Mg(1)-B(1) bond length is 2.45 Å. There is one shorter (3.05 Å) and one longer (3.06 Å) Mg(1)-Si(1) bond length. In the second Mg site, Mg(2) is bonded in a water-like geometry to two equivalent B(1) atoms. Both Mg(2)-B(1) bond lengths are 2.66 Å. In the third Mg site, Mg(3) is bonded in a distorted water-like geometry to two equivalent Si(1) atoms. Both Mg(3)-Si(1) bond lengths are 2.67 Å. In the fourth Mg site, Mg(4) is bonded in a distorted square co-planar geometry to two equivalent B(1) and two equivalent Si(1) atoms. Both Mg(4)-B(1) bond lengths are 2.66 Å. Both Mg(4)-Si(1) bond lengths are 2.74 Å. B(1) is bonded in a 8-coordinate geometry to two equivalent Mg(1), two equivalent Mg(4), and four equivalent Mg(2) atoms. Si(1) is bonded in a 8-coordinate geometry to two equivalent Mg(3), two equivalent Mg(4), and four equivalent Mg(1) atoms.