Materials Data on Na2Cu5TeS3O19 by Materials Project

Abstract

Na2Cu5TeS3O19 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.85 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.94 Å. There are three inequivalent Cu+2.40+ sites. In the first Cu+2.40+ site, Cu+2.40+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with three SO4 tetrahedra and edges with two CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.79–2.55 Å. In the second Cu+2.40+ site, Cu+2.40+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.80–2.49 Å. In the third Cu+2.40+ site, Cu+2.40+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent SO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.84–2.55 Å. Te6+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.54 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of S–O bond distances ranging from 1.46–1.55 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There is three shorter (1.49 Å) and one longer (1.51 Å) S–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Cu+2.40+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Cu+2.40+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Te6+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+2.40+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Cu+2.40+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Cu+2.40+, and one Te6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Cu+2.40+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a water-like geometry to two equivalent Cu+2.40+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu+2.40+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Cu+2.40+, and one Te6+ atom.