Materials Data on BaNa2 by Materials Project

Abstract

Na2Ba is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six equivalent Na and six equivalent Ba atoms to form a mixture of edge, face, and corner-sharing NaBa6Na6 cuboctahedra. All Na–Na bond lengths are 3.66 Å. All Na–Ba bond lengths are 4.28 Å. In the second Na site, Na is bonded to six Na and six equivalent Ba atoms to form a mixture of edge, face, and corner-sharing NaBa6Na6 cuboctahedra. There are two shorter (3.60 Å) and two longer (3.71 Å) Na–Na bond lengths. There are two shorter (4.24 Å) and four longer (4.29 Å) Na–Ba bond lengths. Ba is bonded in a 12-coordinate geometry to twelve Na and four equivalent Ba atoms. All Ba–Ba bond lengths are 4.47 Å.