Materials Data on Na6P4W by Materials Project

Abstract

Na6WP4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four P3- atoms to form distorted NaP4 tetrahedra that share corners with two equivalent WP4 tetrahedra, corners with eight equivalent NaP4 tetrahedra, and an edgeedge with one WP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.90–2.96 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Na–P bond distances ranging from 2.98–3.21 Å. W6+ is bonded to four P3- atoms to form WP4 tetrahedra that share corners with six equivalent NaP4 tetrahedra and edges with three equivalent NaP4 tetrahedra. There are one shorter (2.32 Å) and three longer (2.33 Å) W–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 8-coordinate geometry to seven Na1+ and one W6+ atom. In the second P3- site, P3- is bonded in a 7-coordinate geometry to six Na1+ and one W6+ atom.