The material described by NaNb(CuS2)2 crystallizes in the orthorhombic Ama2 space group. Na(1) is bonded in a distorted trigonal planar geometry to one S(1) and two equivalent S(3) atoms. Nb(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form NbS4 tetrahedra that share edges with two equivalent Cu(1)S4 tetrahedra and edges with two equivalent Cu(2)S4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form distorted CuS4 tetrahedra that share corners with four equivalent Cu(2)S4 tetrahedra and edges with two equivalent Nb(1)S4 tetrahedra. In the second Cu site, Cu(2) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form distorted CuS4 tetrahedra that share corners with two equivalent Cu(2)S4 tetrahedra, corners with four equivalent Cu(1)S4 tetrahedra, and edges with two equivalent Nb(1)S4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Na(1), one Nb(1), one Cu(1), and two equivalent Cu(2) atoms. In the second S site, S(2) is bonded in a distorted trigonal non-coplanar geometry to one Nb(1), one Cu(1), and one Cu(2) atom. In the third S site, S(3) is bonded in a 2-coordinate geometry to two equivalent Na(1), one Nb(1), and one Cu(1) atom. is represented by the CIF file [CIF]
data_NaNb(CuS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.617
_cell_length_b   9.617
_cell_length_c   7.499
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   146.610
_symmetry_Int_Tables_number   1
_cell_volume   381.657
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Na  Na0  1  0.188  0.826  0.750  1.0
  Na  Na1  1  0.826  0.188  0.250  1.0
  Nb  Nb2  1  0.640  0.864  0.750  1.0
  Nb  Nb3  1  0.864  0.640  0.250  1.0
  Cu  Cu4  1  0.146  0.358  0.750  1.0
  Cu  Cu5  1  0.358  0.146  0.250  1.0
  Cu  Cu6  1  0.729  0.729  0.000  1.0
  Cu  Cu7  1  0.729  0.729  0.500  1.0
  S  S8  1  0.980  0.992  0.750  1.0
  S  S9  1  0.992  0.980  0.250  1.0
  S  S10  1  0.399  0.613  0.000  1.0
  S  S11  1  0.613  0.399  1.000  1.0
  S  S12  1  0.399  0.613  0.500  1.0
  S  S13  1  0.613  0.399  0.500  1.0
  S  S14  1  0.798  0.218  0.750  1.0
  S  S15  1  0.218  0.798  0.250  1.0
[/CIF]
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The material described by NaNb(CuS2)2 crystallizes in the orthorhombic Ama2 space group. Na(1) is bonded in a distorted trigonal planar geometry to one S(1) and two equivalent S(3) atoms. Nb(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form NbS4 tetrahedra that share edges with two equivalent Cu(1)S4 tetrahedra and edges with two equivalent Cu(2)S4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form distorted CuS4 tetrahedra that share corners with four equivalent Cu(2)S4 tetrahedra and edges with two equivalent Nb(1)S4 tetrahedra. In the second Cu site, Cu(2) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form distorted CuS4 tetrahedra that share corners with two equivalent Cu(2)S4 tetrahedra, corners with four equivalent Cu(1)S4 tetrahedra, and edges with two equivalent Nb(1)S4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Na(1), one Nb(1), one Cu(1), and two equivalent Cu(2) atoms. In the second S site, S(2) is bonded in a distorted trigonal non-coplanar geometry to one Nb(1), one Cu(1), and one Cu(2) atom. In the third S site, S(3) is bonded in a 2-coordinate geometry to two equivalent Na(1), one Nb(1), and one Cu(1) atom. is represented by the CIF file [CIF]
data_NaNb(CuS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.617
_cell_length_b   9.617
_cell_length_c   7.499
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   146.610
_symmetry_Int_Tables_number   1
_cell_volume   381.657
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Na  Na0  1  0.188  0.826  0.750  1.0
  Na  Na1  1  0.826  0.188  0.250  1.0
  Nb  Nb2  1  0.640  0.864  0.750  1.0
  Nb  Nb3  1  0.864  0.640  0.250  1.0
  Cu  Cu4  1  0.146  0.358  0.750  1.0
  Cu  Cu5  1  0.358  0.146  0.250  1.0
  Cu  Cu6  1  0.729  0.729  0.000  1.0
  Cu  Cu7  1  0.729  0.729  0.500  1.0
  S  S8  1  0.980  0.992  0.750  1.0
  S  S9  1  0.992  0.980  0.250  1.0
  S  S10  1  0.399  0.613  0.000  1.0
  S  S11  1  0.613  0.399  1.000  1.0
  S  S12  1  0.399  0.613  0.500  1.0
  S  S13  1  0.613  0.399  0.500  1.0
  S  S14  1  0.798  0.218  0.750  1.0
  S  S15  1  0.218  0.798  0.250  1.0
[/CIF]
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