The compound described by Na2MgNb2(CuS2)4 crystallizes in the monoclinic Pm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 3-coordinate geometry to one S(1) and two equivalent S(4) atoms. In the second Na site, Na(2) is bonded in a distorted T-shaped geometry to one S(2) and two equivalent S(3) atoms. Mg(1) is bonded in a 3-coordinate geometry to one Cu(3), one S(5), and two equivalent S(3) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one S(1), one S(6), and two equivalent S(3) atoms to form distorted NbS4 tetrahedra that share edges with two equivalent Cu(2)S4 tetrahedra. In the second Nb site, Nb(2) is bonded in a distorted tetrahedral geometry to one S(2), one S(5), and two equivalent S(4) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one S(3), one S(4), one S(5), and one S(6) atom. In the second Cu site, Cu(2) is bonded to one S(1), one S(6), and two equivalent S(3) atoms to form CuS4 tetrahedra that share edges with two equivalent Nb(1)S4 tetrahedra. In the third Cu site, Cu(3) is bonded in a 5-coordinate geometry to one Mg(1), one S(2), one S(5), and two equivalent S(4) atoms. There are six inequivalent S sites. In the first S site, S(1) is bonded in a distorted trigonal non-coplanar geometry to one Na(1), one Nb(1), and one Cu(2) atom. In the second S site, S(2) is bonded in a T-shaped geometry to one Na(2), one Nb(2), and one Cu(3) atom. In the third S site, S(3) is bonded in a distorted pentagonal planar geometry to one Na(2), one Mg(1), one Nb(1), one Cu(1), and one Cu(2) atom. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to one Na(1), one Nb(2), one Cu(1), and one Cu(3) atom. In the fifth S site, S(5) is bonded in a distorted pentagonal planar geometry to one Mg(1), one Nb(2), one Cu(3), and two equivalent Cu(1) atoms. In the sixth S site, S(6) is bonded in a 4-coordinate geometry to one Nb(1), one Cu(2), and two equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2MgNb2(CuS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.737
_cell_length_b   7.581
_cell_length_c   9.740
_cell_angle_alpha   90.000
_cell_angle_beta   107.197
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   404.712
_cell_formula_units_Z   1
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  0.663  0.750  0.656  1.0
  Na  Na1  1  0.017  0.250  0.363  1.0
  Mg  Mg2  1  0.459  0.250  0.050  1.0
  Nb  Nb3  1  0.894  0.750  0.223  1.0
  Nb  Nb4  1  0.657  0.250  0.782  1.0
  Cu  Cu5  1  0.768  0.996  0.999  1.0
  Cu  Cu6  1  0.768  0.504  0.999  1.0
  Cu  Cu7  1  0.379  0.750  0.209  1.0
  Cu  Cu8  1  0.161  0.250  0.771  1.0
  S  S9  1  0.244  0.750  0.411  1.0
  S  S10  1  0.815  0.250  0.588  1.0
  S  S11  1  0.634  0.998  0.212  1.0
  S  S12  1  0.418  0.003  0.789  1.0
  S  S13  1  0.012  0.250  0.993  1.0
  S  S14  1  0.013  0.750  0.008  1.0
  S  S15  1  0.418  0.497  0.789  1.0
  S  S16  1  0.634  0.502  0.212  1.0
[/CIF]
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The compound described by Na2MgNb2(CuS2)4 crystallizes in the monoclinic Pm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 3-coordinate geometry to one S(1) and two equivalent S(4) atoms. In the second Na site, Na(2) is bonded in a distorted T-shaped geometry to one S(2) and two equivalent S(3) atoms. Mg(1) is bonded in a 3-coordinate geometry to one Cu(3), one S(5), and two equivalent S(3) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one S(1), one S(6), and two equivalent S(3) atoms to form distorted NbS4 tetrahedra that share edges with two equivalent Cu(2)S4 tetrahedra. In the second Nb site, Nb(2) is bonded in a distorted tetrahedral geometry to one S(2), one S(5), and two equivalent S(4) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one S(3), one S(4), one S(5), and one S(6) atom. In the second Cu site, Cu(2) is bonded to one S(1), one S(6), and two equivalent S(3) atoms to form CuS4 tetrahedra that share edges with two equivalent Nb(1)S4 tetrahedra. In the third Cu site, Cu(3) is bonded in a 5-coordinate geometry to one Mg(1), one S(2), one S(5), and two equivalent S(4) atoms. There are six inequivalent S sites. In the first S site, S(1) is bonded in a distorted trigonal non-coplanar geometry to one Na(1), one Nb(1), and one Cu(2) atom. In the second S site, S(2) is bonded in a T-shaped geometry to one Na(2), one Nb(2), and one Cu(3) atom. In the third S site, S(3) is bonded in a distorted pentagonal planar geometry to one Na(2), one Mg(1), one Nb(1), one Cu(1), and one Cu(2) atom. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to one Na(1), one Nb(2), one Cu(1), and one Cu(3) atom. In the fifth S site, S(5) is bonded in a distorted pentagonal planar geometry to one Mg(1), one Nb(2), one Cu(3), and two equivalent Cu(1) atoms. In the sixth S site, S(6) is bonded in a 4-coordinate geometry to one Nb(1), one Cu(2), and two equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2MgNb2(CuS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.737
_cell_length_b   7.581
_cell_length_c   9.740
_cell_angle_alpha   90.000
_cell_angle_beta   107.197
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   404.712
_cell_formula_units_Z   1
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  0.663  0.750  0.656  1.0
  Na  Na1  1  0.017  0.250  0.363  1.0
  Mg  Mg2  1  0.459  0.250  0.050  1.0
  Nb  Nb3  1  0.894  0.750  0.223  1.0
  Nb  Nb4  1  0.657  0.250  0.782  1.0
  Cu  Cu5  1  0.768  0.996  0.999  1.0
  Cu  Cu6  1  0.768  0.504  0.999  1.0
  Cu  Cu7  1  0.379  0.750  0.209  1.0
  Cu  Cu8  1  0.161  0.250  0.771  1.0
  S  S9  1  0.244  0.750  0.411  1.0
  S  S10  1  0.815  0.250  0.588  1.0
  S  S11  1  0.634  0.998  0.212  1.0
  S  S12  1  0.418  0.003  0.789  1.0
  S  S13  1  0.012  0.250  0.993  1.0
  S  S14  1  0.013  0.750  0.008  1.0
  S  S15  1  0.418  0.497  0.789  1.0
  S  S16  1  0.634  0.502  0.212  1.0
[/CIF]
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