Materials Data on KCu7TeS5ClO24 by Materials Project

Abstract

KCu7TeS5O24Cl crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.77 Å) and four longer (3.24 Å) K–O bond lengths. There are three inequivalent Cu+2.86+ sites. In the first Cu+2.86+ site, Cu+2.86+ is bonded to five O2- and one Cl1- atom to form distorted CuClO5 octahedra that share corners with two CuClO5 octahedra, a cornercorner with one CuClO4 square pyramid, corners with three SO4 tetrahedra, and edges with three CuClO5 octahedra. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Cu–O bond distances ranging from 1.97–2.24 Å. The Cu–Cl bond length is 2.78 Å. In the second Cu+2.86+ site, Cu+2.86+ is bonded to four equivalent O2- and one Cl1- atom to form CuClO4 square pyramids that share corners with four equivalent CuClO5 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All Cu–O bond lengths are 1.99 Å. The Cu–Cl bond length is 2.57 Å. In the third Cu+2.86+ site, Cu+2.86+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuClO5 octahedra, corners with four SO4 tetrahedra, and edges with two equivalent CuClO5 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Cu–O bond distances ranging from 2.00–2.44 Å. Te6+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Te–O bond lengths are 2.06 Å. There are two inequivalent S+4.40+ sites. In the first S+4.40+ site, S+4.40+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three CuClO5 octahedra and a cornercorner with one CuClO4 square pyramid. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S+4.40+ site, S+4.40+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share corners with eight CuClO5 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. All S–O bond lengths are 1.49 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu+2.86+ and one S+4.40+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Cu+2.86+, and one S+4.40+ atom. In the third O2- site, O2- is bonded to three Cu+2.86+ and one Te6+ atom to form a mixture of corner and edge-sharing OCu3Te tetrahedra. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.86+ and one S+4.40+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Cu+2.86+, and one S+4.40+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Cu+2.86+ and one S+4.40+ atom. Cl1- is bonded in a 5-coordinate geometry to five Cu+2.86+ atoms.