Materials Data on Na2TeSe3 by Materials Project
Na2TeSe3 crystallizes in the monoclinic C2/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 edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Na–Se bond distances ranging from 3.03–3.09 Å. In the second Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Na–Se bond distances ranging from 3.03–3.55 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 to five Na1+ and one Te4+ atom to form SeNa5Te octahedra that share corners with four equivalent SeNa5Te octahedra, corners with two equivalent SeNa4Te square pyramids, edges with four equivalent SeNa5Te octahedra, and edges with three equivalent SeNa4Te square pyramids. The corner-sharing octahedra tilt angles range from 6–8°. In the second Se2- site, Se2- is bonded to four Na1+ and one Te4+ atom to form distorted SeNa4Te square pyramids that share corners with two equivalent SeNa5Te octahedra, corners with two equivalent SeNa4Te square pyramids, edges with three equivalent SeNa5Te octahedra, and edges with two equivalent SeNa4Te square pyramids. The corner-sharing octahedra tilt angles range from 5–89°. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Te4+ atom.