The material structure described by MgV2S4(N3Cl2)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one N(1), one S(4), one Cl(1), and one Cl(3) atom to form distorted MgSNCl2 tetrahedra that share  a cornercorner with one V(1)N3Cl3 octahedra and  a cornercorner with one V(2)N3Cl3 octahedra. The corner-sharing octahedral tilt angles range from 27-60°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one N(3), one N(4), one N(6), one Cl(2), one Cl(3), and one Cl(4) atom to form distorted VN3Cl3 octahedra that share  a cornercorner with one Mg(1)SNCl2 tetrahedra and edges with two equivalent V(2)N3Cl3 octahedra. In the second V site, V(2) is bonded to one N(2), one N(4), one N(6), one Cl(1), one Cl(2), and one Cl(4) atom to form distorted VN3Cl3 octahedra that share  a cornercorner with one Mg(1)SNCl2 tetrahedra and edges with two equivalent V(1)N3Cl3 octahedra. There are six inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Mg(1), one S(2), and one S(3) atom. In the second N site, N(2) is bonded in a distorted bent 150 degrees geometry to one V(2) and one S(4) atom. In the third N site, N(3) is bonded in a bent 150 degrees geometry to one V(1) and one S(2) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one S(3) atom. In the fifth N site, N(5) is bonded in a bent 120 degrees geometry to one S(1) and one S(4) atom. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one S(1) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded in a bent 120 degrees geometry to one N(5) and one N(6) atom. In the second S site, S(2) is bonded in a water-like geometry to one N(1) and one N(3) atom. In the third S site, S(3) is bonded in a bent 120 degrees geometry to one N(1) and one N(4) atom. In the fourth S site, S(4) is bonded in a trigonal non-coplanar geometry to one Mg(1), one N(2), and one N(5) atom. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a bent 150 degrees geometry to one Mg(1) and one V(2) atom. In the second Cl site, Cl(2) is bonded in a water-like geometry to one V(1) and one V(2) atom. In the third Cl site, Cl(3) is bonded in a bent 120 degrees geometry to one Mg(1) and one V(1) atom. In the fourth Cl site, Cl(4) is bonded in a water-like geometry to one V(1) and one V(2) atom. is represented by the CIF card [CIF]
data_MgV2S4(N3Cl2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.830
_cell_length_b   7.542
_cell_length_c   8.392
_cell_angle_alpha   93.869
_cell_angle_beta   98.646
_cell_angle_gamma   111.544
_symmetry_Int_Tables_number   1
_cell_volume   336.287
_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  0.642  0.491  0.479  1.0
  V  V1  1  0.249  0.015  0.119  1.0
  V  V2  1  0.734  0.996  0.880  1.0
  S  S3  1  0.250  0.291  0.818  1.0
  S  S4  1  0.194  0.770  0.408  1.0
  S  S5  1  0.731  0.719  0.179  1.0
  S  S6  1  0.804  0.218  0.580  1.0
  N  N7  1  0.884  0.669  0.338  1.0
  N  N8  1  0.657  0.092  0.705  1.0
  N  N9  1  0.325  0.911  0.292  1.0
  N  N10  1  0.900  0.879  0.091  1.0
  N  N11  1  0.104  0.334  0.659  1.0
  N  N12  1  0.087  0.133  0.912  1.0
  Cl  Cl13  1  0.721  0.695  0.718  1.0
  Cl  Cl14  1  0.672  0.219  0.074  1.0
  Cl  Cl15  1  0.270  0.303  0.297  1.0
  Cl  Cl16  1  0.317  0.792  0.926  1.0
[/CIF]
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The material structure described by MgV2S4(N3Cl2)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one N(1), one S(4), one Cl(1), and one Cl(3) atom to form distorted MgSNCl2 tetrahedra that share  a cornercorner with one V(1)N3Cl3 octahedra and  a cornercorner with one V(2)N3Cl3 octahedra. The corner-sharing octahedral tilt angles range from 27-60°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one N(3), one N(4), one N(6), one Cl(2), one Cl(3), and one Cl(4) atom to form distorted VN3Cl3 octahedra that share  a cornercorner with one Mg(1)SNCl2 tetrahedra and edges with two equivalent V(2)N3Cl3 octahedra. In the second V site, V(2) is bonded to one N(2), one N(4), one N(6), one Cl(1), one Cl(2), and one Cl(4) atom to form distorted VN3Cl3 octahedra that share  a cornercorner with one Mg(1)SNCl2 tetrahedra and edges with two equivalent V(1)N3Cl3 octahedra. There are six inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Mg(1), one S(2), and one S(3) atom. In the second N site, N(2) is bonded in a distorted bent 150 degrees geometry to one V(2) and one S(4) atom. In the third N site, N(3) is bonded in a bent 150 degrees geometry to one V(1) and one S(2) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one S(3) atom. In the fifth N site, N(5) is bonded in a bent 120 degrees geometry to one S(1) and one S(4) atom. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one S(1) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded in a bent 120 degrees geometry to one N(5) and one N(6) atom. In the second S site, S(2) is bonded in a water-like geometry to one N(1) and one N(3) atom. In the third S site, S(3) is bonded in a bent 120 degrees geometry to one N(1) and one N(4) atom. In the fourth S site, S(4) is bonded in a trigonal non-coplanar geometry to one Mg(1), one N(2), and one N(5) atom. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a bent 150 degrees geometry to one Mg(1) and one V(2) atom. In the second Cl site, Cl(2) is bonded in a water-like geometry to one V(1) and one V(2) atom. In the third Cl site, Cl(3) is bonded in a bent 120 degrees geometry to one Mg(1) and one V(1) atom. In the fourth Cl site, Cl(4) is bonded in a water-like geometry to one V(1) and one V(2) atom. is represented by the CIF card [CIF]
data_MgV2S4(N3Cl2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.830
_cell_length_b   7.542
_cell_length_c   8.392
_cell_angle_alpha   93.869
_cell_angle_beta   98.646
_cell_angle_gamma   111.544
_symmetry_Int_Tables_number   1
_cell_volume   336.287
_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  0.642  0.491  0.479  1.0
  V  V1  1  0.249  0.015  0.119  1.0
  V  V2  1  0.734  0.996  0.880  1.0
  S  S3  1  0.250  0.291  0.818  1.0
  S  S4  1  0.194  0.770  0.408  1.0
  S  S5  1  0.731  0.719  0.179  1.0
  S  S6  1  0.804  0.218  0.580  1.0
  N  N7  1  0.884  0.669  0.338  1.0
  N  N8  1  0.657  0.092  0.705  1.0
  N  N9  1  0.325  0.911  0.292  1.0
  N  N10  1  0.900  0.879  0.091  1.0
  N  N11  1  0.104  0.334  0.659  1.0
  N  N12  1  0.087  0.133  0.912  1.0
  Cl  Cl13  1  0.721  0.695  0.718  1.0
  Cl  Cl14  1  0.672  0.219  0.074  1.0
  Cl  Cl15  1  0.270  0.303  0.297  1.0
  Cl  Cl16  1  0.317  0.792  0.926  1.0
[/CIF]
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