Materials Data on Ba3Ca by Materials Project

Abstract

Ba3Ca 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 Ca atoms to form BaBa8Ca4 cuboctahedra that share corners with twelve equivalent BaBa8Ca4 cuboctahedra, edges with eight equivalent CaBa12 cuboctahedra, edges with sixteen BaBa8Ca4 cuboctahedra, faces with four equivalent CaBa12 cuboctahedra, and faces with fourteen BaBa8Ca4 cuboctahedra. There are four shorter (4.32 Å) and four longer (4.41 Å) Ba–Ba bond lengths. All Ba–Ca bond lengths are 4.41 Å. In the second Ba site, Ba is bonded to eight equivalent Ba and four equivalent Ca atoms to form BaBa8Ca4 cuboctahedra that share corners with four equivalent BaBa8Ca4 cuboctahedra, corners with eight equivalent CaBa12 cuboctahedra, edges with twenty-four BaBa8Ca4 cuboctahedra, faces with six equivalent CaBa12 cuboctahedra, and faces with twelve BaBa8Ca4 cuboctahedra. All Ba–Ca bond lengths are 4.32 Å. Ca is bonded to twelve Ba atoms to form CaBa12 cuboctahedra that share corners with four equivalent CaBa12 cuboctahedra, corners with eight equivalent BaBa8Ca4 cuboctahedra, edges with eight equivalent CaBa12 cuboctahedra, edges with sixteen equivalent BaBa8Ca4 cuboctahedra, faces with four equivalent CaBa12 cuboctahedra, and faces with fourteen BaBa8Ca4 cuboctahedra.