Materials Data on NaP5 by Materials Project

Abstract

NaP5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven P+0.20- atoms. There are a spread of Na–P bond distances ranging from 2.86–3.37 Å. There are four inequivalent P+0.20- sites. In the first P+0.20- site, P+0.20- is bonded to one Na1+ and three P+0.20- atoms to form a mixture of edge and corner-sharing PNaP3 trigonal pyramids. All P–P bond lengths are 2.24 Å. In the second P+0.20- site, P+0.20- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two P+0.20- atoms. There are one shorter (2.18 Å) and one longer (2.19 Å) P–P bond lengths. In the third P+0.20- site, P+0.20- is bonded to one Na1+ and three P+0.20- atoms to form a mixture of distorted edge and corner-sharing PNaP3 tetrahedra. In the fourth P+0.20- site, P+0.20- is bonded to one Na1+ and three P+0.20- atoms to form distorted corner-sharing PNaP3 tetrahedra.