Materials Data on Na2TiS2O by Materials Project

Abstract

Na2TiS2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five S2- and one O2- atom to form NaS5O octahedra that share corners with five NaS5O octahedra, corners with three equivalent TiS2O2 tetrahedra, edges with eight NaS5O octahedra, and edges with two equivalent TiS2O2 tetrahedra. The corner-sharing octahedra tilt angles range from 9–71°. There are a spread of Na–S bond distances ranging from 2.85–3.01 Å. The Na–O bond length is 2.91 Å. In the second Na1+ site, Na1+ is bonded to five S2- and one O2- atom to form distorted NaS5O octahedra that share corners with five NaS5O octahedra, corners with three equivalent TiS2O2 tetrahedra, edges with eight NaS5O octahedra, and edges with two equivalent TiS2O2 tetrahedra. The corner-sharing octahedra tilt angles range from 6–71°. There are a spread of Na–S bond distances ranging from 2.84–3.03 Å. The Na–O bond length is 2.49 Å. Ti4+ is bonded to two S2- and two equivalent O2- atoms to form TiS2O2 tetrahedra that share corners with six NaS5O octahedra, corners with two equivalent TiS2O2 tetrahedra, and edges with four NaS5O octahedra. The corner-sharing octahedra tilt angles range from 13–77°. There are one shorter (2.24 Å) and one longer (2.25 Å) Ti–S bond lengths. There is one shorter (1.86 Å) and one longer (1.87 Å) Ti–O bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five Na1+ and one Ti4+ atom to form distorted SNa5Ti octahedra that share corners with five SNa5Ti octahedra, corners with three equivalent ONa2Ti2 trigonal pyramids, edges with eight SNa5Ti octahedra, and edges with two equivalent ONa2Ti2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 6–63°. In the second S2- site, S2- is bonded to five Na1+ and one Ti4+ atom to form distorted SNa5Ti octahedra that share corners with five SNa5Ti octahedra, corners with three equivalent ONa2Ti2 trigonal pyramids, edges with eight SNa5Ti octahedra, and edges with two equivalent ONa2Ti2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 8–63°. O2- is bonded to two Na1+ and two equivalent Ti4+ atoms to form distorted ONa2Ti2 trigonal pyramids that share corners with six SNa5Ti octahedra, corners with two equivalent ONa2Ti2 trigonal pyramids, and edges with four SNa5Ti octahedra. The corner-sharing octahedra tilt angles range from 15–83°.