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DOE OSTI2020

Materials Data on Ba3La by Materials Project

Ba3La is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded to eight equivalent Ba and four equivalent La atoms to form BaBa8La4 cuboctahedra that share corners with twelve equivalent BaBa8La4 cuboctahedra, edges with eight equivalent LaBa12 cuboctahedra, edges with sixteen equivalent BaBa8La4 cuboctahedra, faces with four equivalent LaBa12 cuboctahedra, and faces with fourteen equivalent BaBa8La4 cuboctahedra. All Ba–Ba bond lengths are 4.26 Å. All Ba–La bond lengths are 4.26 Å. La is bonded to twelve equivalent Ba atoms to form LaBa12 cuboctahedra that share corners with twelve equivalent LaBa12 cuboctahedra, edges with twenty-four equivalent BaBa8La4 cuboctahedra, faces with six equivalent LaBa12 cuboctahedra, and faces with twelve equivalent BaBa8La4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLa3 by Materials Project

BaLa3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ba is bonded to twelve La atoms to form BaLa12 cuboctahedra that share corners with six equivalent BaLa12 cuboctahedra, corners with twelve LaBa4La8 cuboctahedra, edges with eighteen LaBa4La8 cuboctahedra, faces with eight equivalent BaLa12 cuboctahedra, and faces with twelve LaBa4La8 cuboctahedra. There are a spread of Ba–La bond distances ranging from 3.93–3.97 Å. There are five inequivalent La sites. In the first La site, La is bonded to four equivalent Ba and eight La atoms to form distorted LaBa4La8 cuboctahedra that share corners with four equivalent BaLa12 cuboctahedra, corners with fourteen LaBa4La8 cuboctahedra, edges with six equivalent BaLa12 cuboctahedra, edges with twelve LaBa4La8 cuboctahedra, faces with four equivalent BaLa12 cuboctahedra, and faces with sixteen LaBa4La8 cuboctahedra. There are a spread of La–La bond distances ranging from 3.72–4.22 Å. In the second La site, La is bonded to four equivalent Ba and eight La atoms to form distorted LaBa4La8 cuboctahedra that share corners with four equivalent BaLa12 cuboctahedra, corners with fourteen LaBa4La8 cuboctahedra, edges with six equivalent BaLa12 cuboctahedra, edges with twelve LaBa4La8 cuboctahedra, faces with four equivalent BaLa12 cuboctahedra, and faces with sixteen LaBa4La8 cuboctahedra. All La–La bond lengths are 3.76 Å. In the third La site, La is bonded to four equivalent Ba and eight La atoms to form distorted LaBa4La8 cuboctahedra that share corners with four equivalent BaLa12 cuboctahedra, corners with fourteen LaBa4La8 cuboctahedra, edges with six equivalent BaLa12 cuboctahedra, edges with twelve LaBa4La8 cuboctahedra, faces with four equivalent BaLa12 cuboctahedra, and faces with sixteen LaBa4La8 cuboctahedra. There are a spread of La–La bond distances ranging from 3.72–4.22 Å. In the fourth La site, La is bonded to four equivalent Ba and eight La atoms to form distorted LaBa4La8 cuboctahedra that share corners with four equivalent BaLa12 cuboctahedra, corners with fourteen LaBa4La8 cuboctahedra, edges with six equivalent BaLa12 cuboctahedra, edges with twelve LaBa4La8 cuboctahedra, faces with four equivalent BaLa12 cuboctahedra, and faces with sixteen LaBa4La8 cuboctahedra. There are one shorter (3.72 Å) and one longer (4.22 Å) La–La bond lengths. In the fifth La site, La is bonded to four equivalent Ba and eight La atoms to form distorted LaBa4La8 cuboctahedra that share corners with four equivalent BaLa12 cuboctahedra, corners with fourteen LaBa4La8 cuboctahedra, edges with six equivalent BaLa12 cuboctahedra, edges with twelve LaBa4La8 cuboctahedra, faces with four equivalent BaLa12 cuboctahedra, and faces with sixteen LaBa4La8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3La by Materials Project

Ba3La 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 La atoms to form distorted BaBa8La4 cuboctahedra that share corners with four equivalent LaBa12 cuboctahedra, corners with fourteen equivalent BaBa8La4 cuboctahedra, edges with six equivalent LaBa12 cuboctahedra, edges with twelve equivalent BaBa8La4 cuboctahedra, faces with four equivalent LaBa12 cuboctahedra, and faces with sixteen equivalent BaBa8La4 cuboctahedra. There are a spread of Ba–Ba bond distances ranging from 4.15–4.47 Å. There are two shorter (4.16 Å) and two longer (4.31 Å) Ba–La bond lengths. La is bonded to twelve equivalent Ba atoms to form LaBa12 cuboctahedra that share corners with six equivalent LaBa12 cuboctahedra, corners with twelve equivalent BaBa8La4 cuboctahedra, edges with eighteen equivalent BaBa8La4 cuboctahedra, faces with eight equivalent LaBa12 cuboctahedra, and faces with twelve equivalent BaBa8La4 cuboctahedra.

36 MATERIALS SCIENCE↗