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DOE OSTI2020

Materials Data on Cu2WS4 by Materials Project

Cu2WS4 crystallizes in the tetragonal I-42m space group. The structure is two-dimensional and consists of two Cu2WS4 sheets oriented in the (0, 0, 1) direction. W6+ is bonded to four equivalent S2- atoms to form WS4 tetrahedra that share edges with four equivalent CuS4 tetrahedra. All W–S bond lengths are 2.25 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and edges with two equivalent WS4 tetrahedra. All Cu–S bond lengths are 2.33 Å. S2- is bonded in a 3-coordinate geometry to one W6+ and two equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2WS4 by Materials Project

Cu2WS4 crystallizes in the tetragonal P-42m space group. The structure is two-dimensional and consists of one Cu2WS4 sheet oriented in the (0, 0, 1) direction. W6+ is bonded to four equivalent S2- atoms to form WS4 tetrahedra that share edges with four equivalent CuS4 tetrahedra. All W–S bond lengths are 2.25 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and edges with two equivalent WS4 tetrahedra. All Cu–S bond lengths are 2.33 Å. S2- is bonded in a 3-coordinate geometry to one W6+ and two equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu4W(SCl)4 by Materials Project

Cu2WS4(CuCl2)2 crystallizes in the tetragonal I4/mmm space group. The structure is one-dimensional and consists of two Cu2WS4 ribbons oriented in the (0, 0, 1) direction and two CuCl2 ribbons oriented in the (0, 0, 1) direction. In each Cu2WS4 ribbon, there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All W–S bond lengths are 2.56 Å. In the second W6+ site, W6+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All W–S bond lengths are 2.56 Å. Cu+1.50+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. All Cu–S bond lengths are 2.40 Å. S2- is bonded in a 2-coordinate geometry to two W6+ and two equivalent Cu+1.50+ atoms. In each CuCl2 ribbon, Cu+1.50+ is bonded in a square co-planar geometry to four equivalent Cl1- atoms. All Cu–Cl bond lengths are 2.31 Å. Cl1- is bonded in a bent 120 degrees geometry to two equivalent Cu+1.50+ atoms.

36 MATERIALS SCIENCE↗