Materials Data on Na3PS4 by Materials Project

Abstract

Na3PS4 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent S2- atoms to form distorted NaS6 pentagonal pyramids that share corners with eight equivalent NaS6 pentagonal pyramids, corners with two equivalent PS4 tetrahedra, edges with two equivalent NaS6 pentagonal pyramids, and edges with two equivalent PS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.85–3.04 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are four shorter (2.93 Å) and four longer (3.49 Å) Na–S bond lengths. P5+ is bonded to four equivalent S2- atoms to form PS4 tetrahedra that share corners with four equivalent NaS6 pentagonal pyramids and edges with four equivalent NaS6 pentagonal pyramids. All P–S bond lengths are 2.07 Å. S2- is bonded in a 5-coordinate geometry to five Na1+ and one P5+ atom.