Materials Data on AlCu6SClO19 by Materials Project

Abstract

(Cu6AlSO16Cl)2(O2)3 crystallizes in the trigonal P31c space group. The structure is two-dimensional and consists of two trioxirane molecules and two Cu6AlSO16Cl sheets oriented in the (0, 0, 1) direction. In each Cu6AlSO16Cl sheet, there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share a cornercorner with one SO4 tetrahedra, an edgeedge with one AlO6 octahedra, and edges with five CuClO5 octahedra. There are a spread of Cu–O bond distances ranging from 1.86–2.30 Å. In the second Cu site, Cu is bonded to five O and one Cl atom to form distorted CuClO5 octahedra that share an edgeedge with one AlO6 octahedra and edges with five CuClO5 octahedra. There are a spread of Cu–O bond distances ranging from 1.86–2.15 Å. The Cu–Cl bond length is 2.54 Å. Al is bonded to six O atoms to form AlO6 octahedra that share edges with six CuClO5 octahedra. There is three shorter (1.90 Å) and three longer (1.91 Å) Al–O bond length. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There is three shorter (1.47 Å) and one longer (1.56 Å) S–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two Cu and one Al atom. In the second O site, O is bonded in a 4-coordinate geometry to three equivalent Cu and one S atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Cu and one Al atom. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the sixth O site, O is bonded in a single-bond geometry to one S atom. Cl is bonded in a 3-coordinate geometry to three equivalent Cu atoms.