Materials Data on AlCu4SbPb6S2(Cl2O13)2 by Materials Project

Abstract

Cu4AlPb6SbS2(O13Cl2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.84 Å) and two longer (1.95 Å) Cu–O bond length. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one SbO6 octahedra and an edgeedge with one AlO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Cu–O bond distances ranging from 1.91–2.14 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share edges with two equivalent CuO6 octahedra. There is four shorter (1.88 Å) and two longer (2.00 Å) Al–O bond length. There are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.28–2.63 Å. The Pb–Cl bond length is 2.61 Å. In the second Pb4+ site, Pb4+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.22–2.61 Å. The Pb–Cl bond length is 2.65 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are two shorter (1.98 Å) and four longer (2.02 Å) Sb–O bond lengths. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Cu3+, two equivalent Pb4+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Cu3+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Pb4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and two equivalent Pb4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Pb4+ and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu3+, one Al3+, and one Pb4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Cu3+ and one Pb4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Pb4+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb4+ and one S6+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Pb4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Pb4+ atoms.