The compound described by MgV2S4(N3Br2)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one N(5), one S(3), one Br(1), and one Br(4) atom to form distorted MgSBr2N tetrahedra that share  a cornercorner with one V(2)Br3N3 octahedra. The corner-sharing octahedral tilt angles are 63°. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one N(1), one N(3), one N(6), one Br(1), one Br(2), and one Br(3) atom. In the second V site, V(2) is bonded to one N(2), one N(3), one N(6), one Br(2), one Br(3), and one Br(4) atom to form distorted VBr3N3 octahedra that share  a cornercorner with one Mg(1)SBr2N tetrahedra. There are six inequivalent N sites. In the first N site, N(1) is bonded in a distorted bent 150 degrees geometry to one V(1) and one S(3) atom. In the second N site, N(2) is bonded in a bent 150 degrees geometry to one V(2) and one S(2) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one S(4) atom. In the fourth N site, N(4) is bonded in a bent 120 degrees geometry to one S(1) and one S(3) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Mg(1), one S(2), 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(4) and one N(6) atom. In the second S site, S(2) is bonded in a water-like geometry to one N(2) and one N(5) atom. In the third S site, S(3) is bonded in a trigonal non-coplanar geometry to one Mg(1), one N(1), and one N(4) atom. In the fourth S site, S(4) is bonded in a bent 120 degrees geometry to one N(3) and one N(5) atom. There are four inequivalent Br sites. In the first Br site, Br(1) is bonded in a bent 150 degrees geometry to one Mg(1) and one V(1) atom. In the second Br site, Br(2) is bonded in a water-like geometry to one V(1) and one V(2) atom. In the third Br site, Br(3) is bonded in a water-like geometry to one V(1) and one V(2) atom. In the fourth Br site, Br(4) is bonded in a bent 120 degrees geometry to one Mg(1) and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgV2S4(Br2N3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.084
_cell_length_b   7.710
_cell_length_c   8.620
_cell_angle_alpha   91.337
_cell_angle_beta   79.698
_cell_angle_gamma   68.363
_symmetry_Int_Tables_number   1
_cell_volume   367.987
_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  0.330  0.492  0.473  1.0
  V  V1  1  0.257  0.001  0.882  1.0
  V  V2  1  0.760  0.014  0.117  1.0
  S  S3  1  0.766  0.284  0.812  1.0
  S  S4  1  0.801  0.768  0.402  1.0
  S  S5  1  0.203  0.214  0.582  1.0
  S  S6  1  0.254  0.727  0.182  1.0
  Br  Br7  1  0.286  0.684  0.720  1.0
  Br  Br8  1  0.687  0.785  0.929  1.0
  Br  Br9  1  0.325  0.232  0.072  1.0
  Br  Br10  1  0.731  0.310  0.297  1.0
  N  N11  1  0.341  0.094  0.708  1.0
  N  N12  1  0.680  0.910  0.288  1.0
  N  N13  1  0.094  0.884  0.091  1.0
  N  N14  1  0.914  0.324  0.656  1.0
  N  N15  1  0.100  0.675  0.338  1.0
  N  N16  1  0.919  0.134  0.912  1.0
[/CIF]
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The compound described by MgV2S4(N3Br2)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one N(5), one S(3), one Br(1), and one Br(4) atom to form distorted MgSBr2N tetrahedra that share  a cornercorner with one V(2)Br3N3 octahedra. The corner-sharing octahedral tilt angles are 63°. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one N(1), one N(3), one N(6), one Br(1), one Br(2), and one Br(3) atom. In the second V site, V(2) is bonded to one N(2), one N(3), one N(6), one Br(2), one Br(3), and one Br(4) atom to form distorted VBr3N3 octahedra that share  a cornercorner with one Mg(1)SBr2N tetrahedra. There are six inequivalent N sites. In the first N site, N(1) is bonded in a distorted bent 150 degrees geometry to one V(1) and one S(3) atom. In the second N site, N(2) is bonded in a bent 150 degrees geometry to one V(2) and one S(2) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one S(4) atom. In the fourth N site, N(4) is bonded in a bent 120 degrees geometry to one S(1) and one S(3) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Mg(1), one S(2), 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(4) and one N(6) atom. In the second S site, S(2) is bonded in a water-like geometry to one N(2) and one N(5) atom. In the third S site, S(3) is bonded in a trigonal non-coplanar geometry to one Mg(1), one N(1), and one N(4) atom. In the fourth S site, S(4) is bonded in a bent 120 degrees geometry to one N(3) and one N(5) atom. There are four inequivalent Br sites. In the first Br site, Br(1) is bonded in a bent 150 degrees geometry to one Mg(1) and one V(1) atom. In the second Br site, Br(2) is bonded in a water-like geometry to one V(1) and one V(2) atom. In the third Br site, Br(3) is bonded in a water-like geometry to one V(1) and one V(2) atom. In the fourth Br site, Br(4) is bonded in a bent 120 degrees geometry to one Mg(1) and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgV2S4(Br2N3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.084
_cell_length_b   7.710
_cell_length_c   8.620
_cell_angle_alpha   91.337
_cell_angle_beta   79.698
_cell_angle_gamma   68.363
_symmetry_Int_Tables_number   1
_cell_volume   367.987
_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  0.330  0.492  0.473  1.0
  V  V1  1  0.257  0.001  0.882  1.0
  V  V2  1  0.760  0.014  0.117  1.0
  S  S3  1  0.766  0.284  0.812  1.0
  S  S4  1  0.801  0.768  0.402  1.0
  S  S5  1  0.203  0.214  0.582  1.0
  S  S6  1  0.254  0.727  0.182  1.0
  Br  Br7  1  0.286  0.684  0.720  1.0
  Br  Br8  1  0.687  0.785  0.929  1.0
  Br  Br9  1  0.325  0.232  0.072  1.0
  Br  Br10  1  0.731  0.310  0.297  1.0
  N  N11  1  0.341  0.094  0.708  1.0
  N  N12  1  0.680  0.910  0.288  1.0
  N  N13  1  0.094  0.884  0.091  1.0
  N  N14  1  0.914  0.324  0.656  1.0
  N  N15  1  0.100  0.675  0.338  1.0
  N  N16  1  0.919  0.134  0.912  1.0
[/CIF]
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