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DOE OSTI2020

Materials Data on BaHCl by Materials Project

BaHCl is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to four equivalent H1- and five equivalent Cl1- atoms. All Ba–H bond lengths are 2.69 Å. There are one shorter (3.26 Å) and four longer (3.30 Å) Ba–Cl bond lengths. H1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing HBa4 tetrahedra. Cl1- is bonded in a 5-coordinate geometry to five equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ba2HCl2 by Materials Project

Ba2HCl2 is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Ba2HCl2 cluster. Ba is bonded in a linear geometry to one H and one Cl atom. The Ba–H bond length is 2.53 Å. The Ba–Cl bond length is 2.71 Å. H is bonded in a linear geometry to two equivalent Ba atoms. Cl is bonded in a single-bond geometry to one Ba atom.

36 MATERIALS SCIENCE↗