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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na3PS4 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3PS4 by Materials Project

Na3PS4 crystallizes in the cubic I-43m space group. The structure is three-dimensional and consists of two Na3PS4 frameworks. Na1+ is bonded in a 8-coordinate geometry to four equivalent S2- atoms. All Na–S bond lengths are 2.87 Å. P5+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All P–S bond lengths are 2.07 Å. S2- is bonded to three equivalent Na1+ and one P5+ atom to form a mixture of distorted edge and corner-sharing SNa3P trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaPS3 by Materials Project

NaPS3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.90–3.32 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form edge-sharing PS4 tetrahedra. There are two shorter (2.00 Å) and two longer (2.14 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded to four S2- atoms to form edge-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 1.98–2.18 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Na1+ and two P5+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one P5+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Na1+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Na1+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2PS3 by Materials Project

Na2PS3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Na–S bond distances ranging from 2.88–2.94 Å. In the second Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Na–S bond distances ranging from 2.90–3.00 Å. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. All P–S bond lengths are 2.04 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Na1+ and one P4+ atom to form a mixture of distorted edge and corner-sharing SNa4P trigonal bipyramids. In the second S2- site, S2- is bonded to four Na1+ and one P4+ atom to form a mixture of distorted edge and corner-sharing SNa4P square pyramids.

36 MATERIALS SCIENCE↗