The compound described by MgNb2(SCl)4 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a 5-coordinate geometry to one S(1), one S(2), one S(3), and two equivalent Cl(2) atoms. Nb(1) is bonded in a 8-coordinate geometry to one S(1), one S(2), one S(3), one S(4), two equivalent Cl(1), and two equivalent Cl(2) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Mg(1), two equivalent Nb(1), and one S(4) atom. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Mg(1) and two equivalent Nb(1) atoms. In the third S site, S(3) is bonded in a 3-coordinate geometry to one Mg(1) and two equivalent Nb(1) atoms. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to two equivalent Nb(1) and one S(1) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a water-like geometry to two equivalent Nb(1) atoms. In the second Cl site, Cl(2) is bonded in a distorted T-shaped geometry to one Mg(1) and two equivalent Nb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgNb2(SCl)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.288
_cell_length_b   6.611
_cell_length_c   7.418
_cell_angle_alpha   79.324
_cell_angle_beta   67.074
_cell_angle_gamma   61.604
_symmetry_Int_Tables_number   1
_cell_volume   249.873
_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
  Mg  Mg0  1  0.733  0.000  0.669  1.0
  Nb  Nb1  1  0.886  0.247  0.990  1.0
  Nb  Nb2  1  0.133  0.753  0.990  1.0
  S  S3  1  0.874  0.000  0.288  1.0
  S  S4  1  0.109  0.000  0.694  1.0
  S  S5  1  0.363  0.000  0.935  1.0
  S  S6  1  0.646  0.000  0.140  1.0
  Cl  Cl7  1  0.987  0.447  0.202  1.0
  Cl  Cl8  1  0.580  0.432  0.771  1.0
  Cl  Cl9  1  0.013  0.568  0.771  1.0
  Cl  Cl10  1  0.435  0.553  0.202  1.0
[/CIF]
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The compound described by MgNb2(SCl)4 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a 5-coordinate geometry to one S(1), one S(2), one S(3), and two equivalent Cl(2) atoms. Nb(1) is bonded in a 8-coordinate geometry to one S(1), one S(2), one S(3), one S(4), two equivalent Cl(1), and two equivalent Cl(2) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Mg(1), two equivalent Nb(1), and one S(4) atom. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Mg(1) and two equivalent Nb(1) atoms. In the third S site, S(3) is bonded in a 3-coordinate geometry to one Mg(1) and two equivalent Nb(1) atoms. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to two equivalent Nb(1) and one S(1) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a water-like geometry to two equivalent Nb(1) atoms. In the second Cl site, Cl(2) is bonded in a distorted T-shaped geometry to one Mg(1) and two equivalent Nb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgNb2(SCl)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.288
_cell_length_b   6.611
_cell_length_c   7.418
_cell_angle_alpha   79.324
_cell_angle_beta   67.074
_cell_angle_gamma   61.604
_symmetry_Int_Tables_number   1
_cell_volume   249.873
_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
  Mg  Mg0  1  0.733  0.000  0.669  1.0
  Nb  Nb1  1  0.886  0.247  0.990  1.0
  Nb  Nb2  1  0.133  0.753  0.990  1.0
  S  S3  1  0.874  0.000  0.288  1.0
  S  S4  1  0.109  0.000  0.694  1.0
  S  S5  1  0.363  0.000  0.935  1.0
  S  S6  1  0.646  0.000  0.140  1.0
  Cl  Cl7  1  0.987  0.447  0.202  1.0
  Cl  Cl8  1  0.580  0.432  0.771  1.0
  Cl  Cl9  1  0.013  0.568  0.771  1.0
  Cl  Cl10  1  0.435  0.553  0.202  1.0
[/CIF]
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