MgBe2B crystallizes in the cubic F-43m space group. Mg(1) is bonded in a distorted body-centered cubic geometry to four equivalent Be(1) and four equivalent B(1) atoms. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded in a body-centered cubic geometry to four equivalent Mg(1) and four equivalent Be(2) atoms. In the second Be site, Be(2) is bonded to four equivalent Be(1) and four equivalent B(1) atoms to form distorted edge-sharing BeBe4B4 tetrahedra. B(1) is bonded in a body-centered cubic geometry to four equivalent Mg(1) and four equivalent Be(2) atoms.
MgBe2B crystallizes in the cubic F-43m space group. Mg(1) is bonded in a distorted body-centered cubic geometry to four equivalent Be(1) and four equivalent B(1) atoms. All Mg(1)-Be(1) bond lengths are 2.36 Å. All Mg(1)-B(1) bond lengths are 2.36 Å. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded in a body-centered cubic geometry to four equivalent Mg(1) and four equivalent Be(2) atoms. All Be(1)-Be(2) bond lengths are 2.36 Å. In the second Be site, Be(2) is bonded to four equivalent Be(1) and four equivalent B(1) atoms to form distorted edge-sharing BeBe4B4 tetrahedra. All Be(2)-B(1) bond lengths are 2.36 Å. B(1) is bonded in a body-centered cubic geometry to four equivalent Mg(1) and four equivalent Be(2) atoms.