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CuS2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one CuS2 sheet oriented in the (0, 0, 1) direction. Cu3+ is bonded to four equivalent S+1.50- atoms to form corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.27 Å. S+1.50- is bonded in a water-like geometry to two equivalent Cu3+ atoms.
CuS2 is Pyrite-like structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Cu3+ is bonded to six equivalent S+1.50- atoms to form CuS6 octahedra that share corners with twelve equivalent CuS6 octahedra and corners with six equivalent SCu3S tetrahedra. The corner-sharing octahedral tilt angles are 67°. All Cu–S bond lengths are 2.46 Å. S+1.50- is bonded to three equivalent Cu3+ and one S+1.50- atom to form distorted SCu3S tetrahedra that share corners with three equivalent CuS6 octahedra and corners with fifteen equivalent SCu3S tetrahedra. The corner-sharing octahedral tilt angles are 74°. The S–S bond length is 2.03 Å.
RbV(CuS2)2 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Rb–S bond distances ranging from 3.43–3.76 Å. V5+ is bonded to four S2- atoms to form VS4 tetrahedra that share edges with four CuS4 tetrahedra. There are a spread of V–S bond distances ranging from 2.17–2.23 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six CuS4 tetrahedra and edges with two equivalent VS4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.31 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and edges with two equivalent VS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.31 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Rb1+, one V5+, and two Cu1+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Rb1+, one V5+, and three Cu1+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Rb1+, one V5+, and one Cu1+ atom.
K2Th(CuS2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.20–3.43 Å. Th4+ is bonded to six S2- atoms to form ThS6 octahedra that share corners with two equivalent CuS4 tetrahedra, edges with two equivalent ThS6 octahedra, and edges with four equivalent CuS4 tetrahedra. There are two shorter (2.78 Å) and four longer (2.80 Å) Th–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one ThS6 octahedra, corners with two equivalent CuS4 tetrahedra, edges with two equivalent ThS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are one shorter (2.36 Å) and three longer (2.42 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to four equivalent K1+, two equivalent Th4+, and one Cu1+ atom. In the second S2- site, S2- is bonded in a 7-coordinate geometry to three equivalent K1+, one Th4+, and three equivalent Cu1+ atoms.
Ba2V(CuS2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.17–3.64 Å. V5+ is bonded to four S2- atoms to form VS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and edges with three CuS4 tetrahedra. There are two shorter (2.17 Å) and two longer (2.20 Å) V–S bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one VS4 tetrahedra, a cornercorner with one CuS4 tetrahedra, an edgeedge with one VS4 tetrahedra, and edges with two CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.25–2.50 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra, an edgeedge with one VS4 tetrahedra, and edges with two equivalent CuS4 tetrahedra. There are two shorter (2.34 Å) and two longer (2.35 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one V5+, and three Cu1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two Cu1+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one V5+, and one Cu1+ atom.
NaNb(CuS2)2 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Na1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Na–S bond distances ranging from 2.84–3.37 Å. Nb5+ is bonded to four S2- atoms to form NbS4 tetrahedra that share edges with four CuS4 tetrahedra. There are a spread of Nb–S bond distances ranging from 2.28–2.35 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six CuS4 tetrahedra and edges with two equivalent NbS4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.37 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and edges with two equivalent NbS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.38 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Nb5+, and one Cu1+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, one Nb5+, and two Cu1+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one Na1+, one Nb5+, and three Cu1+ atoms.
KV(CuS2)2 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of K–S bond distances ranging from 3.34–3.74 Å. V5+ is bonded to four S2- atoms to form VS4 tetrahedra that share edges with four CuS4 tetrahedra. There are a spread of V–S bond distances ranging from 2.17–2.23 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six CuS4 tetrahedra and edges with two equivalent VS4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.31 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and edges with two equivalent VS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.31 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent K1+, one V5+, and two Cu1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent K1+, one V5+, and one Cu1+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one K1+, one V5+, and three Cu1+ atoms.
CuS2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Cu3+ is bonded to four equivalent S+1.50- atoms to form corner-sharing CuS4 tetrahedra. There are two shorter (2.24 Å) and two longer (2.31 Å) Cu–S bond lengths. S+1.50- is bonded in a 2-coordinate geometry to two equivalent Cu3+ and one S+1.50- atom. The S–S bond length is 2.02 Å.
Rb2Ti(CuS2)2 crystallizes in the tetragonal P4_2/mcm space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. There are four shorter (3.49 Å) and four longer (3.51 Å) Rb–S bond lengths. Ti4+ is bonded to four equivalent S2- atoms to form TiS4 tetrahedra that share edges with four equivalent CuS4 tetrahedra. All Ti–S bond lengths are 2.29 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 TiS4 tetrahedra. All Cu–S bond lengths are 2.37 Å. S2- is bonded in a 7-coordinate geometry to four equivalent Rb1+, one Ti4+, and two equivalent Cu1+ atoms.
CuS2 is Marcasite structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Cu3+ is bonded to six equivalent S+1.50- atoms to form CuS6 octahedra that share corners with eight equivalent CuS6 octahedra, corners with six equivalent SCu3S tetrahedra, and edges with two equivalent CuS6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are two shorter (2.45 Å) and four longer (2.47 Å) Cu–S bond lengths. S+1.50- is bonded to three equivalent Cu3+ and one S+1.50- atom to form SCu3S tetrahedra that share corners with three equivalent CuS6 octahedra, corners with thirteen equivalent SCu3S tetrahedra, and an edgeedge with one SCu3S tetrahedra. The corner-sharing octahedra tilt angles range from 69–73°. The S–S bond length is 2.04 Å.
TaTl(CuS2)2 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share edges with four CuS4 tetrahedra. There are a spread of Ta–S bond distances ranging from 2.29–2.33 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and edges with two equivalent TaS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.34–2.36 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six CuS4 tetrahedra and edges with two equivalent TaS4 tetrahedra. There are two shorter (2.34 Å) and two longer (2.35 Å) Cu–S bond lengths. Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.14–3.90 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Ta5+, two Cu1+, and one Tl1+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Ta5+, one Cu1+, and four equivalent Tl1+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Ta5+, three Cu1+, and one Tl1+ atom.
Y(CuS2)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Y3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Y–S bond distances ranging from 2.62–3.16 Å. There are three inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.24–2.43 Å. In the second Cu3+ site, Cu3+ is bonded in a 2-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.24–2.77 Å. In the third Cu3+ site, Cu3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.37 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Y3+, one Cu3+, and one S2- atom. The S–S bond length is 2.13 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Y3+, one Cu3+, and one S2- atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Cu3+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Y3+, three Cu3+, and one S2- atom. The S–S bond length is 2.13 Å. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Y3+ and three Cu3+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to one Y3+, three Cu3+, and one S2- atom.
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.
Na2Cu2ZrS4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to seven S2- atoms to form distorted NaS7 pentagonal bipyramids that share corners with six equivalent ZrS6 octahedra, corners with seven equivalent CuS4 tetrahedra, an edgeedge with one ZrS6 octahedra, edges with four equivalent NaS7 pentagonal bipyramids, edges with three equivalent CuS4 tetrahedra, a faceface with one ZrS6 octahedra, and faces with three equivalent NaS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 28–43°. There are a spread of Na–S bond distances ranging from 2.87–3.21 Å. Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with twelve equivalent NaS7 pentagonal bipyramids, corners with two equivalent CuS4 tetrahedra, edges with two equivalent ZrS6 octahedra, edges with two equivalent NaS7 pentagonal bipyramids, edges with four equivalent CuS4 tetrahedra, and faces with two equivalent NaS7 pentagonal bipyramids. There are four shorter (2.61 Å) and two longer (2.62 Å) Zr–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one ZrS6 octahedra, corners with seven equivalent NaS7 pentagonal bipyramids, corners with two equivalent CuS4 tetrahedra, edges with two equivalent ZrS6 octahedra, edges with three equivalent NaS7 pentagonal bipyramids, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Cu–S bond distances ranging from 2.29–2.45 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to three equivalent Na1+, one Zr4+, and three equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to four equivalent Na1+, two equivalent Zr4+, and one Cu1+ atom.
(SO3Na)8(CuN4)2(CuS2)4N2 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional and consists of two ammonia molecules; two nsc1302 molecules; two CuS2 ribbons oriented in the (0, 0, 1) direction; and one SO3Na framework. In each CuS2 ribbon, Cu1+ is bonded to four equivalent S1- atoms to form edge-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.28 Å. S1- is bonded in a 2-coordinate geometry to two equivalent Cu1+ atoms. In the SO3Na framework, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.54 Å. S1- is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.45 Å) and two longer (1.47 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one S1- atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one S1- atom.