Materials Data on Mg6BiB by Materials Project
Mg6BBi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Mg, one B, and two equivalent Bi atoms. Both Mg–Mg bond lengths are 2.99 Å. The Mg–B bond length is 2.50 Å. There are one shorter (3.35 Å) and one longer (3.40 Å) Mg–Bi bond lengths. In the second Mg site, Mg is bonded in a distorted L-shaped geometry to one Mg, two equivalent B, and two equivalent Bi atoms. The Mg–Mg bond length is 3.12 Å. Both Mg–B bond lengths are 2.67 Å. Both Mg–Bi bond lengths are 3.51 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent B and two equivalent Bi atoms. Both Mg–B bond lengths are 2.43 Å. Both Mg–Bi bond lengths are 3.20 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to six Mg and two equivalent Bi atoms. Both Mg–Bi bond lengths are 3.09 Å. B is bonded in a 8-coordinate geometry to eight Mg atoms. Bi is bonded to twelve Mg atoms to form a mixture of corner and face-sharing BiMg12 cuboctahedra.