Materials Data on Ba3Sr by Materials Project

Ba3Sr is alpha La-derived 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 Sr atoms to form BaBa8Sr4 cuboctahedra that share corners with twelve equivalent BaBa8Sr4 cuboctahedra, edges with eight equivalent SrBa12 cuboctahedra, edges with sixteen BaBa8Sr4 cuboctahedra, faces with four equivalent SrBa12 cuboctahedra, and faces with fourteen BaBa8Sr4 cuboctahedra. There are four shorter (4.42 Å) and four longer (4.51 Å) Ba–Ba bond lengths. All Ba–Sr bond lengths are 4.51 Å. In the second Ba site, Ba is bonded to eight equivalent Ba and four equivalent Sr atoms to form BaBa8Sr4 cuboctahedra that share corners with four equivalent BaBa8Sr4 cuboctahedra, corners with eight equivalent SrBa12 cuboctahedra, edges with twenty-four BaBa8Sr4 cuboctahedra, faces with six equivalent SrBa12 cuboctahedra, and faces with twelve BaBa8Sr4 cuboctahedra. All Ba–Sr bond lengths are 4.42 Å. Sr is bonded to twelve Ba atoms to form SrBa12 cuboctahedra that share corners with four equivalent SrBa12 cuboctahedra, corners with eight equivalent BaBa8Sr4 cuboctahedra, edges with eight equivalent SrBa12 cuboctahedra, edges with sixteen equivalent BaBa8Sr4 cuboctahedra, faces with four equivalent SrBa12 cuboctahedra, and faces with fourteen BaBa8Sr4 cuboctahedra.