Materials Data on Ba3Pa by Materials Project

Abstract

Ba3Pa is Uranium Silicide-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 Pa atoms to form distorted BaBa8Pa4 cuboctahedra that share corners with twelve equivalent BaBa8Pa4 cuboctahedra, edges with eight equivalent PaBa12 cuboctahedra, edges with sixteen BaBa8Pa4 cuboctahedra, faces with four equivalent PaBa12 cuboctahedra, and faces with fourteen BaBa8Pa4 cuboctahedra. All Ba–Ba bond lengths are 4.08 Å. All Ba–Pa bond lengths are 4.08 Å. In the second Ba site, Ba is bonded to eight equivalent Ba and four equivalent Pa atoms to form distorted BaBa8Pa4 cuboctahedra that share corners with four equivalent BaBa8Pa4 cuboctahedra, corners with eight equivalent PaBa12 cuboctahedra, edges with twenty-four BaBa8Pa4 cuboctahedra, faces with six equivalent PaBa12 cuboctahedra, and faces with twelve BaBa8Pa4 cuboctahedra. All Ba–Pa bond lengths are 4.08 Å. Pa is bonded to twelve Ba atoms to form PaBa12 cuboctahedra that share corners with four equivalent PaBa12 cuboctahedra, corners with eight equivalent BaBa8Pa4 cuboctahedra, edges with eight equivalent PaBa12 cuboctahedra, edges with sixteen equivalent BaBa8Pa4 cuboctahedra, faces with four equivalent PaBa12 cuboctahedra, and faces with fourteen BaBa8Pa4 cuboctahedra.