DOE OSTI2020
BaMgIn3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to four equivalent Mg and twelve In atoms. All Ba–Mg bond lengths are 4.01 Å. There are eight shorter (3.76 Å) and four longer (4.01 Å) Ba–In bond lengths. Mg is bonded to four equivalent Ba and eight In atoms to form distorted MgBa4In8 tetrahedra that share corners with four equivalent InBa4Mg4In4 cuboctahedra, corners with twelve equivalent MgBa4In8 tetrahedra, edges with two equivalent InBa4Mg4In4 cuboctahedra, faces with four equivalent InBa4Mg4In4 cuboctahedra, and faces with four equivalent MgBa4In8 tetrahedra. There are four shorter (2.99 Å) and four longer (3.46 Å) Mg–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 2-coordinate geometry to four equivalent Ba, two equivalent Mg, and three In atoms. There are one shorter (2.91 Å) and two longer (2.99 Å) In–In bond lengths. In the second In site, In is bonded to four equivalent Ba, four equivalent Mg, and four equivalent In atoms to form InBa4Mg4In4 cuboctahedra that share corners with twelve equivalent InBa4Mg4In4 cuboctahedra, corners with four equivalent MgBa4In8 tetrahedra, edges with two equivalent MgBa4In8 tetrahedra, faces with four equivalent InBa4Mg4In4 cuboctahedra, and faces with four equivalent MgBa4In8 tetrahedra.