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DOE OSTI2020

Materials Data on BaI2 by Materials Project

BaI2 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 I1- atoms. There are a spread of Ba–I bond distances ranging from 3.52–4.18 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing IBa4 tetrahedra. In the second I1- site, I1- is bonded in a 3-coordinate geometry to five equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaI2 by Materials Project

BaI2 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 I1- atoms. There are six shorter (3.55 Å) and three longer (3.79 Å) Ba–I bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are three shorter (3.50 Å) and six longer (3.85 Å) Ba–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to five Ba2+ atoms to form distorted IBa5 trigonal bipyramids that share corners with six equivalent IBa4 tetrahedra, corners with ten equivalent IBa5 trigonal bipyramids, edges with six equivalent IBa4 tetrahedra, and edges with six equivalent IBa5 trigonal bipyramids. In the second I1- site, I1- is bonded to four Ba2+ atoms to form distorted IBa4 tetrahedra that share corners with ten equivalent IBa4 tetrahedra, corners with six equivalent IBa5 trigonal bipyramids, edges with two equivalent IBa4 tetrahedra, and edges with six equivalent IBa5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Y by Materials Project

Ba3Y is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded to eight equivalent Ba and four equivalent Y atoms to form distorted BaBa8Y4 cuboctahedra that share corners with four equivalent YBa12 cuboctahedra, corners with fourteen equivalent BaBa8Y4 cuboctahedra, edges with six equivalent YBa12 cuboctahedra, edges with twelve equivalent BaBa8Y4 cuboctahedra, faces with four equivalent YBa12 cuboctahedra, and faces with sixteen equivalent BaBa8Y4 cuboctahedra. There are a spread of Ba–Ba bond distances ranging from 4.08–4.36 Å. There are two shorter (4.11 Å) and two longer (4.22 Å) Ba–Y bond lengths. Y is bonded to twelve equivalent Ba atoms to form YBa12 cuboctahedra that share corners with six equivalent YBa12 cuboctahedra, corners with twelve equivalent BaBa8Y4 cuboctahedra, edges with eighteen equivalent BaBa8Y4 cuboctahedra, faces with eight equivalent YBa12 cuboctahedra, and faces with twelve equivalent BaBa8Y4 cuboctahedra.

36 MATERIALS SCIENCE↗