Materials Data on K2Cu5TeS3O19 by Materials Project

Abstract

K2Cu5TeS3O19 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.61–2.90 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.20 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 three CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.80–2.53 Å. In the second 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 three CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.79–2.62 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 four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.85–2.53 Å. Te6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.94 Å) and one longer (1.96 Å) Te–O bond length. 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 four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There is two shorter (1.49 Å) and two longer (1.51 Å) S–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Cu+2.40+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, two Cu+2.40+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Cu+2.40+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Cu+2.40+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two equivalent Cu+2.40+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cu+2.40+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Cu+2.40+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu+2.40+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a water-like geometry to two equivalent Cu+2.40+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Cu+2.40+, and one Te6+ atom.