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DOE OSTI2020

Materials Data on BaAc3 by Materials Project

BaAc3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded to twelve Ac atoms to form BaAc12 cuboctahedra that share corners with six equivalent BaAc12 cuboctahedra, corners with twelve AcBa4Ac8 cuboctahedra, edges with eighteen AcBa4Ac8 cuboctahedra, faces with eight equivalent BaAc12 cuboctahedra, and faces with twelve AcBa4Ac8 cuboctahedra. There are six shorter (4.10 Å) and six longer (4.12 Å) Ba–Ac bond lengths. There are two inequivalent Ac sites. In the first Ac site, Ac is bonded to four equivalent Ba and eight Ac atoms to form AcBa4Ac8 cuboctahedra that share corners with four equivalent BaAc12 cuboctahedra, corners with fourteen AcBa4Ac8 cuboctahedra, edges with six equivalent BaAc12 cuboctahedra, edges with twelve AcBa4Ac8 cuboctahedra, faces with four equivalent BaAc12 cuboctahedra, and faces with sixteen AcBa4Ac8 cuboctahedra. There are a spread of Ac–Ac bond distances ranging from 4.00–4.24 Å. In the second Ac site, Ac is bonded to four equivalent Ba and eight equivalent Ac atoms to form AcBa4Ac8 cuboctahedra that share corners with four equivalent BaAc12 cuboctahedra, corners with fourteen AcBa4Ac8 cuboctahedra, edges with six equivalent BaAc12 cuboctahedra, edges with twelve equivalent AcBa4Ac8 cuboctahedra, faces with four equivalent BaAc12 cuboctahedra, and faces with sixteen AcBa4Ac8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Ac by Materials Project

Ba3Ac is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to eight Ba and four equivalent Ac atoms to form BaBa8Ac4 cuboctahedra that share corners with twelve equivalent BaBa8Ac4 cuboctahedra, edges with eight equivalent AcBa12 cuboctahedra, edges with sixteen BaBa8Ac4 cuboctahedra, faces with four equivalent AcBa12 cuboctahedra, and faces with fourteen BaBa8Ac4 cuboctahedra. There are four shorter (4.29 Å) and four longer (4.34 Å) Ba–Ba bond lengths. All Ba–Ac bond lengths are 4.34 Å. In the second Ba site, Ba is bonded to eight equivalent Ba and four equivalent Ac atoms to form BaBa8Ac4 cuboctahedra that share corners with four equivalent BaBa8Ac4 cuboctahedra, corners with eight equivalent AcBa12 cuboctahedra, edges with twenty-four BaBa8Ac4 cuboctahedra, faces with six equivalent AcBa12 cuboctahedra, and faces with twelve BaBa8Ac4 cuboctahedra. All Ba–Ac bond lengths are 4.29 Å. Ac is bonded to twelve Ba atoms to form AcBa12 cuboctahedra that share corners with four equivalent AcBa12 cuboctahedra, corners with eight equivalent BaBa8Ac4 cuboctahedra, edges with eight equivalent AcBa12 cuboctahedra, edges with sixteen equivalent BaBa8Ac4 cuboctahedra, faces with four equivalent AcBa12 cuboctahedra, and faces with fourteen BaBa8Ac4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Ac by Materials Project

Ba3Ac 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 Ac atoms to form distorted BaBa8Ac4 cuboctahedra that share corners with four equivalent AcBa12 cuboctahedra, corners with fourteen equivalent BaBa8Ac4 cuboctahedra, edges with six equivalent AcBa12 cuboctahedra, edges with twelve equivalent BaBa8Ac4 cuboctahedra, faces with four equivalent AcBa12 cuboctahedra, and faces with sixteen equivalent BaBa8Ac4 cuboctahedra. There are a spread of Ba–Ba bond distances ranging from 4.26–4.47 Å. There are two shorter (4.25 Å) and two longer (4.36 Å) Ba–Ac bond lengths. Ac is bonded to twelve equivalent Ba atoms to form AcBa12 cuboctahedra that share corners with six equivalent AcBa12 cuboctahedra, corners with twelve equivalent BaBa8Ac4 cuboctahedra, edges with eighteen equivalent BaBa8Ac4 cuboctahedra, faces with eight equivalent AcBa12 cuboctahedra, and faces with twelve equivalent BaBa8Ac4 cuboctahedra.

36 MATERIALS SCIENCE↗