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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaNd by Materials Project

NdBa crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ba is bonded to six equivalent Ba and six equivalent Nd atoms to form BaBa6Nd6 cuboctahedra that share corners with eighteen equivalent BaBa6Nd6 cuboctahedra, edges with six equivalent BaBa6Nd6 cuboctahedra, edges with twelve equivalent NdBa6Nd6 cuboctahedra, faces with eight equivalent BaBa6Nd6 cuboctahedra, and faces with twelve equivalent NdBa6Nd6 cuboctahedra. All Ba–Ba bond lengths are 3.96 Å. All Ba–Nd bond lengths are 4.01 Å. Nd is bonded to six equivalent Ba and six equivalent Nd atoms to form NdBa6Nd6 cuboctahedra that share corners with eighteen equivalent NdBa6Nd6 cuboctahedra, edges with six equivalent NdBa6Nd6 cuboctahedra, edges with twelve equivalent BaBa6Nd6 cuboctahedra, faces with eight equivalent NdBa6Nd6 cuboctahedra, and faces with twelve equivalent BaBa6Nd6 cuboctahedra. All Nd–Nd bond lengths are 3.96 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Nd by Materials Project

Ba3Nd 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 Nd atoms to form BaBa8Nd4 cuboctahedra that share corners with twelve equivalent BaBa8Nd4 cuboctahedra, edges with eight equivalent NdBa12 cuboctahedra, edges with sixteen BaBa8Nd4 cuboctahedra, faces with four equivalent NdBa12 cuboctahedra, and faces with fourteen BaBa8Nd4 cuboctahedra. There are four shorter (4.19 Å) and four longer (4.23 Å) Ba–Ba bond lengths. All Ba–Nd bond lengths are 4.23 Å. In the second Ba site, Ba is bonded to eight equivalent Ba and four equivalent Nd atoms to form BaBa8Nd4 cuboctahedra that share corners with four equivalent BaBa8Nd4 cuboctahedra, corners with eight equivalent NdBa12 cuboctahedra, edges with twenty-four BaBa8Nd4 cuboctahedra, faces with six equivalent NdBa12 cuboctahedra, and faces with twelve BaBa8Nd4 cuboctahedra. All Ba–Nd bond lengths are 4.19 Å. Nd is bonded to twelve Ba atoms to form NdBa12 cuboctahedra that share corners with four equivalent NdBa12 cuboctahedra, corners with eight equivalent BaBa8Nd4 cuboctahedra, edges with eight equivalent NdBa12 cuboctahedra, edges with sixteen equivalent BaBa8Nd4 cuboctahedra, faces with four equivalent NdBa12 cuboctahedra, and faces with fourteen BaBa8Nd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Nd by Materials Project

Ba3Nd 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 Nd atoms to form distorted BaBa8Nd4 cuboctahedra that share corners with four equivalent NdBa12 cuboctahedra, corners with fourteen equivalent BaBa8Nd4 cuboctahedra, edges with six equivalent NdBa12 cuboctahedra, edges with twelve equivalent BaBa8Nd4 cuboctahedra, faces with four equivalent NdBa12 cuboctahedra, and faces with sixteen equivalent BaBa8Nd4 cuboctahedra. There are a spread of Ba–Ba bond distances ranging from 4.11–4.41 Å. There are two shorter (4.13 Å) and two longer (4.26 Å) Ba–Nd bond lengths. Nd is bonded to twelve equivalent Ba atoms to form NdBa12 cuboctahedra that share corners with six equivalent NdBa12 cuboctahedra, corners with twelve equivalent BaBa8Nd4 cuboctahedra, edges with eighteen equivalent BaBa8Nd4 cuboctahedra, faces with eight equivalent NdBa12 cuboctahedra, and faces with twelve equivalent BaBa8Nd4 cuboctahedra.

36 MATERIALS SCIENCE↗