Materials Data on Ba3Ca by Materials Project

Abstract

Ba3Ca 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 Ca atoms to form BaBa8Ca4 cuboctahedra that share corners with four equivalent CaBa12 cuboctahedra, corners with fourteen equivalent BaBa8Ca4 cuboctahedra, edges with six equivalent CaBa12 cuboctahedra, edges with twelve equivalent BaBa8Ca4 cuboctahedra, faces with four equivalent CaBa12 cuboctahedra, and faces with sixteen equivalent BaBa8Ca4 cuboctahedra. There are a spread of Ba–Ba bond distances ranging from 4.31–4.37 Å. There are two shorter (4.32 Å) and two longer (4.34 Å) Ba–Ca bond lengths. Ca is bonded to twelve equivalent Ba atoms to form CaBa12 cuboctahedra that share corners with six equivalent CaBa12 cuboctahedra, corners with twelve equivalent BaBa8Ca4 cuboctahedra, edges with eighteen equivalent BaBa8Ca4 cuboctahedra, faces with eight equivalent CaBa12 cuboctahedra, and faces with twelve equivalent BaBa8Ca4 cuboctahedra.