MgBeB is half-Heusler structured and crystallizes in the cubic F-43m space group. Mg(1) is bonded to six equivalent Be(1) and four equivalent B(1) atoms to form distorted MgBe6B4 tetrahedra that share corners with four equivalent Be(1)Mg6B4 tetrahedra, corners with six equivalent Mg(1)Be6B4 tetrahedra, edges with six equivalent Be(1)Mg6B4 tetrahedra, and faces with twelve equivalent Mg(1)Be6B4 tetrahedra. Be(1) is bonded to six equivalent Mg(1) and four equivalent B(1) atoms to form distorted BeMg6B4 tetrahedra that share corners with four equivalent Mg(1)Be6B4 tetrahedra, corners with six equivalent Be(1)Mg6B4 tetrahedra, edges with six equivalent Mg(1)Be6B4 tetrahedra, and faces with twelve equivalent Be(1)Mg6B4 tetrahedra. B(1) is bonded in a body-centered cubic geometry to four equivalent Mg(1) and four equivalent Be(1) atoms.
MgBeB is half-Heusler structured and crystallizes in the cubic F-43m space group. Mg(1) is bonded to six equivalent Be(1) and four equivalent B(1) atoms to form distorted MgBe6B4 tetrahedra that share corners with four equivalent Be(1)Mg6B4 tetrahedra, corners with six equivalent Mg(1)Be6B4 tetrahedra, edges with six equivalent Be(1)Mg6B4 tetrahedra, and faces with twelve equivalent Mg(1)Be6B4 tetrahedra. All Mg(1)-Be(1) bond lengths are 2.62 Å. All Mg(1)-B(1) bond lengths are 2.26 Å. Be(1) is bonded to six equivalent Mg(1) and four equivalent B(1) atoms to form distorted BeMg6B4 tetrahedra that share corners with four equivalent Mg(1)Be6B4 tetrahedra, corners with six equivalent Be(1)Mg6B4 tetrahedra, edges with six equivalent Mg(1)Be6B4 tetrahedra, and faces with twelve equivalent Be(1)Mg6B4 tetrahedra. All Be(1)-B(1) bond lengths are 2.26 Å. B(1) is bonded in a body-centered cubic geometry to four equivalent Mg(1) and four equivalent Be(1) atoms.