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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na3PS3O by Materials Project

Na3POS3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 1-coordinate geometry to five S2- and one O2- atom. There are a spread of Na–S bond distances ranging from 2.88–3.15 Å. The Na–O bond length is 2.30 Å. In the second Na1+ site, Na1+ is bonded in a 1-coordinate geometry to five S2- and one O2- atom. There are a spread of Na–S bond distances ranging from 2.83–3.14 Å. The Na–O bond length is 2.29 Å. P5+ is bonded in a distorted tetrahedral geometry to three S2- and one O2- atom. There are two shorter (2.05 Å) and one longer (2.09 Å) P–S bond lengths. The P–O bond length is 1.55 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Na1+ and one P5+ atom. In the second S2- site, S2- is bonded to five Na1+ and one P5+ atom to form distorted SNa5P octahedra that share corners with two equivalent SNa5P octahedra, corners with four equivalent ONa3P tetrahedra, edges with two equivalent SNa5P octahedra, and an edgeedge with one ONa3P tetrahedra. The corner-sharing octahedral tilt angles are 4°. O2- is bonded to three Na1+ and one P5+ atom to form ONa3P tetrahedra that share corners with four equivalent SNa5P octahedra and an edgeedge with one SNa5P octahedra. The corner-sharing octahedra tilt angles range from 31–59°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3P(SO)2 by Materials Project

Na3PO2S2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to one S2- and three O2- atoms. The Na–S bond length is 2.86 Å. There are a spread of Na–O bond distances ranging from 2.27–2.37 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to five S2- and one O2- atom. There are a spread of Na–S bond distances ranging from 2.87–3.01 Å. The Na–O bond length is 2.34 Å. In the third Na1+ site, Na1+ is bonded in a 2-coordinate geometry to three equivalent S2- and two O2- atoms. There are a spread of Na–S bond distances ranging from 2.89–3.02 Å. There are one shorter (2.31 Å) and one longer (2.39 Å) Na–O bond lengths. P5+ is bonded in a distorted tetrahedral geometry to two S2- and two O2- atoms. There are one shorter (2.07 Å) and one longer (2.09 Å) P–S bond lengths. There is one shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five Na1+ and one P5+ atom to form distorted SNa5P octahedra that share corners with two equivalent SNa5P octahedra, corners with four equivalent ONa3P tetrahedra, edges with two equivalent SNa5P octahedra, and an edgeedge with one ONa3P tetrahedra. The corner-sharing octahedral tilt angles are 8°. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Na1+ and one P5+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and one P5+ atom to form distorted ONa3P tetrahedra that share corners with four equivalent SNa5P octahedra and an edgeedge with one SNa5P octahedra. The corner-sharing octahedra tilt angles range from 21–76°. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom.

36 MATERIALS SCIENCE↗