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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↗
DOE OSTI2020

Materials Data on NaP by Materials Project

NaP crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five P1- atoms. There are a spread of Na–P bond distances ranging from 2.88–3.02 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six P1- atoms. There are a spread of Na–P bond distances ranging from 2.94–3.10 Å. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded in a 8-coordinate geometry to six Na1+ and two equivalent P1- atoms. There are one shorter (2.23 Å) and one longer (2.26 Å) P–P bond lengths. In the second P1- site, P1- is bonded in a 7-coordinate geometry to five Na1+ and two equivalent P1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaP7 by Materials Project

NaP7 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Na1+ is bonded to six P+0.14- atoms to form distorted NaP6 pentagonal pyramids that share corners with two equivalent NaP6 pentagonal pyramids and corners with eight PNaP3 tetrahedra. There are a spread of Na–P bond distances ranging from 2.99–3.10 Å. There are four inequivalent P+0.14- sites. In the first P+0.14- site, P+0.14- is bonded to one Na1+ and three P+0.14- atoms to form distorted PNaP3 tetrahedra that share corners with two equivalent NaP6 pentagonal pyramids, corners with seven PNaP3 tetrahedra, and an edgeedge with one PNa2P2 tetrahedra. There are two shorter (2.22 Å) and one longer (2.29 Å) P–P bond lengths. In the second P+0.14- site, P+0.14- is bonded to two equivalent Na1+ and two equivalent P+0.14- atoms to form a mixture of distorted edge and corner-sharing PNa2P2 tetrahedra. Both P–P bond lengths are 2.20 Å. In the third P+0.14- site, P+0.14- is bonded to one Na1+ and three P+0.14- atoms to form PNaP3 tetrahedra that share corners with two equivalent NaP6 pentagonal pyramids and corners with nine PNaP3 tetrahedra. There are one shorter (2.21 Å) and one longer (2.22 Å) P–P bond lengths. In the fourth P+0.14- site, P+0.14- is bonded in a trigonal non-coplanar geometry to three P+0.14- atoms.

36 MATERIALS SCIENCE↗