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DOE OSTI2020

Materials Data on BaGa4 by Materials Project

BaGa4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to sixteen Ga atoms. There are eight shorter (3.52 Å) and eight longer (3.57 Å) Ba–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ba and five Ga atoms. There are one shorter (2.64 Å) and four longer (2.70 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Ga atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ba2BeGa by Materials Project

BaBeBaGa crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of one BaBe framework and one BaGa framework. In the BaBe framework, Ba is bonded to four equivalent Be atoms to form distorted corner-sharing BaBe4 tetrahedra. All Ba–Be bond lengths are 3.40 Å. Be is bonded to four equivalent Ba atoms to form corner-sharing BeBa4 tetrahedra. In the BaGa framework, Ba is bonded to four equivalent Ga atoms to form distorted corner-sharing BaGa4 tetrahedra. All Ba–Ga bond lengths are 3.40 Å. Ga is bonded to four equivalent Ba atoms to form distorted corner-sharing GaBa4 tetrahedra.

36 MATERIALS SCIENCE↗