Materials Data on Na2TeS3 by Materials Project

Abstract

Na2TeS3 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 six S2- atoms to form a mixture of edge and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Na–S bond distances ranging from 2.89–3.35 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 10–15°. There are a spread of Na–S bond distances ranging from 2.92–3.02 Å. Te4+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Te–S bond distances ranging from 2.37–2.40 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Te4+ atom. In the second S2- site, S2- is bonded to four Na1+ and one Te4+ atom to form distorted SNa4Te square pyramids that share a cornercorner with one SNa5Te octahedra, corners with four equivalent SNa4Te square pyramids, and edges with five equivalent SNa5Te octahedra. The corner-sharing octahedral tilt angles are 12°. In the third S2- site, S2- is bonded to five Na1+ and one Te4+ atom to form SNa5Te octahedra that share corners with four equivalent SNa5Te octahedra, a cornercorner with one SNa4Te square pyramid, edges with two equivalent SNa5Te octahedra, and edges with five equivalent SNa4Te square pyramids. The corner-sharing octahedra tilt angles range from 3–10°.