Materials Data on Na2TeSe3 by Materials Project

Abstract

Na2TeSe3 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 Se2- atoms to form a mixture of corner and edge-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Na–Se bond distances ranging from 3.02–3.51 Å. In the second Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Na–Se bond distances ranging from 3.04–3.16 Å. Te4+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Te–Se bond distances ranging from 2.53–2.56 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Te4+ atom. In the second Se2- site, Se2- is bonded to four Na1+ and one Te4+ atom to form distorted SeNa4Te square pyramids that share a cornercorner with one SeNa5Te octahedra, corners with four equivalent SeNa4Te square pyramids, and edges with five equivalent SeNa5Te octahedra. The corner-sharing octahedral tilt angles are 9°. In the third Se2- site, Se2- is bonded to five Na1+ and one Te4+ atom to form SeNa5Te octahedra that share corners with four equivalent SeNa5Te octahedra, a cornercorner with one SeNa4Te square pyramid, edges with two equivalent SeNa5Te octahedra, and edges with five equivalent SeNa4Te square pyramids. The corner-sharing octahedra tilt angles range from 3–8°.