Materials Data on Cu7Te2(SO10)2 by Materials Project
Cu7Te2(SO10)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Cu+2.29+ sites. In the first Cu+2.29+ site, Cu+2.29+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with two equivalent SO4 tetrahedra and an edgeedge with one CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.38 Å. In the second Cu+2.29+ site, Cu+2.29+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.81–1.90 Å. In the third Cu+2.29+ site, Cu+2.29+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.86 Å) and two longer (1.88 Å) Cu–O bond length. In the fourth Cu+2.29+ site, Cu+2.29+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.80–2.59 Å. In the fifth Cu+2.29+ site, Cu+2.29+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent SO4 tetrahedra and edges with two equivalent CuO5 square pyramids. There are four shorter (1.89 Å) and two longer (2.43 Å) Cu–O bond lengths. 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 1.91–2.22 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 44–64°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+2.29+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+2.29+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Cu+2.29+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two Cu+2.29+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Cu+2.29+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+2.29+ and one Te6+ atom. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu+2.29+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu+2.29+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu+2.29+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu+2.29+ and one S6+ atom.