Materials Data on Al(CuS2)3 by Materials Project

Abstract

Al(CuS2)3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent AlS4 tetrahedra and corners with four CuS4 tetrahedra. There are two shorter (2.16 Å) and two longer (2.26 Å) Cu–S bond lengths. In the second Cu3+ site, Cu3+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and corners with four equivalent AlS4 tetrahedra. All Cu–S bond lengths are 2.25 Å. Al3+ is bonded to four equivalent S2- atoms to form AlS4 tetrahedra that share corners with eight CuS4 tetrahedra. All Al–S bond lengths are 2.26 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two equivalent Cu3+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Cu3+ and one Al3+ atom.