Materials Data on Na3PS3O by Materials Project

Abstract

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°.