Materials Data on Na3P11 by Materials Project

Abstract

Na3P11 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five P+0.27- atoms to form NaP5 trigonal bipyramids that share corners with four equivalent PNaP3 tetrahedra. There are a spread of Na–P bond distances ranging from 3.06–3.10 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six P+0.27- atoms. There are a spread of Na–P bond distances ranging from 2.93–3.44 Å. There are six inequivalent P+0.27- sites. In the first P+0.27- site, P+0.27- is bonded to one Na1+ and three P+0.27- atoms to form distorted PNaP3 tetrahedra that share corners with two PNaP3 tetrahedra, a cornercorner with one PNa3P2 trigonal bipyramid, and corners with two equivalent NaP5 trigonal bipyramids. There are a spread of P–P bond distances ranging from 2.18–2.25 Å. In the second P+0.27- site, P+0.27- is bonded in a distorted see-saw-like geometry to one Na1+ and three P+0.27- atoms. There are a spread of P–P bond distances ranging from 2.19–2.26 Å. In the third P+0.27- site, P+0.27- is bonded to three Na1+ and two equivalent P+0.27- atoms to form corner-sharing PNa3P2 trigonal bipyramids. In the fourth P+0.27- site, P+0.27- is bonded to one Na1+ and three P+0.27- atoms to form distorted PNaP3 tetrahedra that share corners with two PNaP3 tetrahedra and corners with two equivalent PNa3P2 trigonal bipyramids. The P–P bond length is 2.26 Å. In the fifth P+0.27- site, P+0.27- is bonded in a 4-coordinate geometry to three Na1+ and two P+0.27- atoms. The P–P bond length is 2.18 Å. In the sixth P+0.27- site, P+0.27- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three P+0.27- atoms.