The material described by MgSbCl6NS2 crystallizes in the monoclinic Cm space group. The structure consists of two NS2 clusters inside a MgSbCl6 framework. In each NS2 cluster, N(1) is bonded in a linear geometry to two equivalent S(1) atoms. S(1) is bonded in a single-bond geometry to one N(1) atom. In the MgSbCl6 framework, Mg(1) is bonded to one Cl(3), one Cl(4), and two equivalent Cl(2) atoms to form MgCl4 tetrahedra that share corners with four equivalent Sb(1)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 8-49°. Sb(1) is bonded to one Cl(1), one Cl(3), one Cl(4), one Cl(5), and two equivalent Cl(2) atoms to form distorted SbCl6 octahedra that share corners with four equivalent Mg(1)Cl4 tetrahedra. There are five inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a single-bond geometry to one Sb(1) atom. In the second Cl site, Cl(2) is bonded in a distorted bent 120 degrees geometry to one Mg(1) and one Sb(1) atom. In the third Cl site, Cl(3) is bonded in a distorted single-bond geometry to one Mg(1) and one Sb(1) atom. In the fourth Cl site, Cl(4) is bonded in a distorted single-bond geometry to one Mg(1) and one Sb(1) atom. In the fifth Cl site, Cl(5) is bonded in a single-bond geometry to one Sb(1) atom. is represented by the CIF card [CIF]
data_MgSbS2NCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.047
_cell_length_b   7.761
_cell_length_c   7.761
_cell_angle_alpha   68.775
_cell_angle_beta   58.703
_cell_angle_gamma   58.703
_symmetry_Int_Tables_number   1
_cell_volume   351.028
_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  0.142  0.342  0.342  1.0
  Sb  Sb1  1  0.998  0.988  0.988  1.0
  S  S2  1  0.458  0.674  0.333  1.0
  S  S3  1  0.458  0.333  0.674  1.0
  N  N4  1  0.459  0.504  0.504  1.0
  Cl  Cl5  1  0.945  0.821  0.821  1.0
  Cl  Cl6  1  0.986  0.704  0.315  1.0
  Cl  Cl7  1  0.512  0.202  0.202  1.0
  Cl  Cl8  1  0.986  0.315  0.704  1.0
  Cl  Cl9  1  0.029  0.215  0.215  1.0
  Cl  Cl10  1  0.387  0.821  0.821  1.0
[/CIF]
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The material described by MgSbCl6NS2 crystallizes in the monoclinic Cm space group. The structure consists of two NS2 clusters inside a MgSbCl6 framework. In each NS2 cluster, N(1) is bonded in a linear geometry to two equivalent S(1) atoms. S(1) is bonded in a single-bond geometry to one N(1) atom. In the MgSbCl6 framework, Mg(1) is bonded to one Cl(3), one Cl(4), and two equivalent Cl(2) atoms to form MgCl4 tetrahedra that share corners with four equivalent Sb(1)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 8-49°. Sb(1) is bonded to one Cl(1), one Cl(3), one Cl(4), one Cl(5), and two equivalent Cl(2) atoms to form distorted SbCl6 octahedra that share corners with four equivalent Mg(1)Cl4 tetrahedra. There are five inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a single-bond geometry to one Sb(1) atom. In the second Cl site, Cl(2) is bonded in a distorted bent 120 degrees geometry to one Mg(1) and one Sb(1) atom. In the third Cl site, Cl(3) is bonded in a distorted single-bond geometry to one Mg(1) and one Sb(1) atom. In the fourth Cl site, Cl(4) is bonded in a distorted single-bond geometry to one Mg(1) and one Sb(1) atom. In the fifth Cl site, Cl(5) is bonded in a single-bond geometry to one Sb(1) atom. is represented by the CIF card [CIF]
data_MgSbS2NCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.047
_cell_length_b   7.761
_cell_length_c   7.761
_cell_angle_alpha   68.775
_cell_angle_beta   58.703
_cell_angle_gamma   58.703
_symmetry_Int_Tables_number   1
_cell_volume   351.028
_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  0.142  0.342  0.342  1.0
  Sb  Sb1  1  0.998  0.988  0.988  1.0
  S  S2  1  0.458  0.674  0.333  1.0
  S  S3  1  0.458  0.333  0.674  1.0
  N  N4  1  0.459  0.504  0.504  1.0
  Cl  Cl5  1  0.945  0.821  0.821  1.0
  Cl  Cl6  1  0.986  0.704  0.315  1.0
  Cl  Cl7  1  0.512  0.202  0.202  1.0
  Cl  Cl8  1  0.986  0.315  0.704  1.0
  Cl  Cl9  1  0.029  0.215  0.215  1.0
  Cl  Cl10  1  0.387  0.821  0.821  1.0
[/CIF]
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