Materials Data on BaNaP by Materials Project

Abstract

NaBaP crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Na1+ is bonded to four P3- atoms to form NaP4 tetrahedra that share corners with six equivalent BaP5 square pyramids, corners with ten equivalent NaP4 tetrahedra, edges with six equivalent BaP5 square pyramids, and edges with two equivalent NaP4 tetrahedra. There are two shorter (3.05 Å) and two longer (3.10 Å) Na–P bond lengths. Ba2+ is bonded to five P3- atoms to form BaP5 square pyramids that share corners with ten equivalent BaP5 square pyramids, corners with six equivalent NaP4 tetrahedra, edges with six equivalent BaP5 square pyramids, and edges with six equivalent NaP4 tetrahedra. There are one shorter (3.30 Å) and four longer (3.37 Å) Ba–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to three equivalent Na1+ and six equivalent Ba2+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to six equivalent Na1+ and three equivalent Ba2+ atoms.