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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba3Sm by Materials Project

Ba3Sm 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 Sm atoms to form distorted BaBa8Sm4 cuboctahedra that share corners with four equivalent SmBa12 cuboctahedra, corners with fourteen equivalent BaBa8Sm4 cuboctahedra, edges with six equivalent SmBa12 cuboctahedra, edges with twelve equivalent BaBa8Sm4 cuboctahedra, faces with four equivalent SmBa12 cuboctahedra, and faces with sixteen equivalent BaBa8Sm4 cuboctahedra. There are a spread of Ba–Ba bond distances ranging from 4.09–4.39 Å. There are two shorter (4.12 Å) and two longer (4.24 Å) Ba–Sm bond lengths. Sm is bonded to twelve equivalent Ba atoms to form SmBa12 cuboctahedra that share corners with six equivalent SmBa12 cuboctahedra, corners with twelve equivalent BaBa8Sm4 cuboctahedra, edges with eighteen equivalent BaBa8Sm4 cuboctahedra, faces with eight equivalent SmBa12 cuboctahedra, and faces with twelve equivalent BaBa8Sm4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSm3 by Materials Project

BaSm3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded to twelve equivalent Sm atoms to form BaSm12 cuboctahedra that share corners with twelve equivalent BaSm12 cuboctahedra, edges with twenty-four equivalent SmBa4Sm8 cuboctahedra, faces with six equivalent BaSm12 cuboctahedra, and faces with twelve equivalent SmBa4Sm8 cuboctahedra. All Ba–Sm bond lengths are 3.78 Å. Sm is bonded to four equivalent Ba and eight equivalent Sm atoms to form SmBa4Sm8 cuboctahedra that share corners with twelve equivalent SmBa4Sm8 cuboctahedra, edges with eight equivalent BaSm12 cuboctahedra, edges with sixteen equivalent SmBa4Sm8 cuboctahedra, faces with four equivalent BaSm12 cuboctahedra, and faces with fourteen equivalent SmBa4Sm8 cuboctahedra. All Sm–Sm bond lengths are 3.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Sm by Materials Project

Ba3Sm 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 Sm atoms to form BaBa8Sm4 cuboctahedra that share corners with twelve equivalent BaBa8Sm4 cuboctahedra, edges with eight equivalent SmBa12 cuboctahedra, edges with sixteen BaBa8Sm4 cuboctahedra, faces with four equivalent SmBa12 cuboctahedra, and faces with fourteen BaBa8Sm4 cuboctahedra. There are four shorter (4.21 Å) and four longer (4.23 Å) Ba–Ba bond lengths. All Ba–Sm bond lengths are 4.21 Å. In the second Ba site, Ba is bonded to eight equivalent Ba and four equivalent Sm atoms to form BaBa8Sm4 cuboctahedra that share corners with four equivalent BaBa8Sm4 cuboctahedra, corners with eight equivalent SmBa12 cuboctahedra, edges with twenty-four BaBa8Sm4 cuboctahedra, faces with six equivalent SmBa12 cuboctahedra, and faces with twelve BaBa8Sm4 cuboctahedra. All Ba–Sm bond lengths are 4.23 Å. Sm is bonded to twelve Ba atoms to form SmBa12 cuboctahedra that share corners with four equivalent SmBa12 cuboctahedra, corners with eight equivalent BaBa8Sm4 cuboctahedra, edges with eight equivalent SmBa12 cuboctahedra, edges with sixteen equivalent BaBa8Sm4 cuboctahedra, faces with four equivalent SmBa12 cuboctahedra, and faces with fourteen BaBa8Sm4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Sm by Materials Project

Ba3Sm 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 Sm atoms to form BaBa8Sm4 cuboctahedra that share corners with twelve equivalent BaBa8Sm4 cuboctahedra, edges with eight equivalent SmBa12 cuboctahedra, edges with sixteen equivalent BaBa8Sm4 cuboctahedra, faces with four equivalent SmBa12 cuboctahedra, and faces with fourteen equivalent BaBa8Sm4 cuboctahedra. All Ba–Ba bond lengths are 4.22 Å. All Ba–Sm bond lengths are 4.22 Å. Sm is bonded to twelve equivalent Ba atoms to form SmBa12 cuboctahedra that share corners with twelve equivalent SmBa12 cuboctahedra, edges with twenty-four equivalent BaBa8Sm4 cuboctahedra, faces with six equivalent SmBa12 cuboctahedra, and faces with twelve equivalent BaBa8Sm4 cuboctahedra.

36 MATERIALS SCIENCE↗