Materials Data on Ba3Nd by Materials Project

Abstract

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.