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DOE OSTI2020

Materials Data on BaCl2 by Materials Project

BaCl2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.12–3.71 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing ClBa4 tetrahedra. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCl2 by Materials Project

BaCl2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are six shorter (3.16 Å) and three longer (3.33 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are three shorter (3.09 Å) and six longer (3.42 Å) Ba–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four Ba2+ atoms to form distorted ClBa4 tetrahedra that share corners with ten equivalent ClBa4 tetrahedra, corners with six equivalent ClBa5 trigonal bipyramids, edges with two equivalent ClBa4 tetrahedra, and edges with six equivalent ClBa5 trigonal bipyramids. In the second Cl1- site, Cl1- is bonded to five Ba2+ atoms to form distorted ClBa5 trigonal bipyramids that share corners with six equivalent ClBa4 tetrahedra, corners with ten equivalent ClBa5 trigonal bipyramids, edges with six equivalent ClBa4 tetrahedra, and edges with six equivalent ClBa5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCl2 by Materials Project

BaCl2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All Ba–Cl bond lengths are 3.21 Å. Cl1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing ClBa4 tetrahedra.

36 MATERIALS SCIENCE↗