Materials Data on Ba3Na by Materials Project

Abstract

NaBa3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded to twelve Ba atoms to form NaBa12 cuboctahedra that share corners with four equivalent NaBa12 cuboctahedra, corners with eight equivalent BaBa8Na4 cuboctahedra, edges with eight equivalent NaBa12 cuboctahedra, edges with sixteen equivalent BaBa8Na4 cuboctahedra, faces with four equivalent NaBa12 cuboctahedra, and faces with fourteen BaBa8Na4 cuboctahedra. There are four shorter (4.22 Å) and eight longer (4.46 Å) Na–Ba bond lengths. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded to four equivalent Na and eight Ba atoms to form BaBa8Na4 cuboctahedra that share corners with twelve equivalent BaBa8Na4 cuboctahedra, edges with eight equivalent NaBa12 cuboctahedra, edges with sixteen BaBa8Na4 cuboctahedra, faces with four equivalent NaBa12 cuboctahedra, and faces with fourteen BaBa8Na4 cuboctahedra. There are four shorter (4.22 Å) and four longer (4.46 Å) Ba–Ba bond lengths. In the second Ba site, Ba is bonded to four equivalent Na and eight equivalent Ba atoms to form BaBa8Na4 cuboctahedra that share corners with four equivalent BaBa8Na4 cuboctahedra, corners with eight equivalent NaBa12 cuboctahedra, edges with twenty-four BaBa8Na4 cuboctahedra, faces with six equivalent NaBa12 cuboctahedra, and faces with twelve BaBa8Na4 cuboctahedra.