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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na3P by Materials Project

Na3P is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Na–P bond lengths are 2.87 Å. In the second Na1+ site, Na1+ is bonded in a 1-coordinate geometry to four equivalent P3- atoms. There are one shorter (2.92 Å) and three longer (3.24 Å) Na–P bond lengths. P3- is bonded in a 5-coordinate geometry to eleven Na1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaP5 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3P11 by Materials Project

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.

36 MATERIALS SCIENCE↗