The material described by MgV2S4(N3Cl2)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 4-coordinate geometry to one N(1), one N(5), one Cl(1), and one Cl(4) atom. 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 edge-sharing VN3Cl3 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 edge-sharing VN3Cl3 octahedra. There are six inequivalent N sites. In the first N site, N(1) is bonded in a distorted 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 distorted 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 trigonal planar geometry to one Mg(1), 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 water-like geometry to one N(5) and one N(6) atom. In the second S site, S(2) is bonded in a distorted 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 water-like geometry to 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 120 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 single-bond geometry to one V(1) atom. In the fourth Cl site, Cl(4) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgV2S4(N3Cl2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.026
_cell_length_b   7.778
_cell_length_c   7.959
_cell_angle_alpha   90.194
_cell_angle_beta   101.486
_cell_angle_gamma   106.958
_symmetry_Int_Tables_number   1
_cell_volume   348.935
_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  0.055  0.648  0.645  1.0
  V  V1  1  0.251  0.012  0.127  1.0
  V  V2  1  0.759  0.999  0.883  1.0
  S  S3  1  0.203  0.303  0.816  1.0
  S  S4  1  0.289  0.718  0.383  1.0
  S  S5  1  0.809  0.722  0.219  1.0
  S  S6  1  0.736  0.258  0.587  1.0
  N  N7  1  0.994  0.659  0.366  1.0
  N  N8  1  0.645  0.098  0.698  1.0
  N  N9  1  0.375  0.893  0.288  1.0
  N  N10  1  0.931  0.879  0.112  1.0
  N  N11  1  0.020  0.369  0.669  1.0
  N  N12  1  0.069  0.131  0.903  1.0
  Cl  Cl13  1  0.735  0.725  0.714  1.0
  Cl  Cl14  1  0.647  0.194  0.067  1.0
  Cl  Cl15  1  0.255  0.250  0.299  1.0
  Cl  Cl16  1  0.330  0.791  0.908  1.0
[/CIF]
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The material described by MgV2S4(N3Cl2)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 4-coordinate geometry to one N(1), one N(5), one Cl(1), and one Cl(4) atom. 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 edge-sharing VN3Cl3 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 edge-sharing VN3Cl3 octahedra. There are six inequivalent N sites. In the first N site, N(1) is bonded in a distorted 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 distorted 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 trigonal planar geometry to one Mg(1), 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 water-like geometry to one N(5) and one N(6) atom. In the second S site, S(2) is bonded in a distorted 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 water-like geometry to 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 120 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 single-bond geometry to one V(1) atom. In the fourth Cl site, Cl(4) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgV2S4(N3Cl2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.026
_cell_length_b   7.778
_cell_length_c   7.959
_cell_angle_alpha   90.194
_cell_angle_beta   101.486
_cell_angle_gamma   106.958
_symmetry_Int_Tables_number   1
_cell_volume   348.935
_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  0.055  0.648  0.645  1.0
  V  V1  1  0.251  0.012  0.127  1.0
  V  V2  1  0.759  0.999  0.883  1.0
  S  S3  1  0.203  0.303  0.816  1.0
  S  S4  1  0.289  0.718  0.383  1.0
  S  S5  1  0.809  0.722  0.219  1.0
  S  S6  1  0.736  0.258  0.587  1.0
  N  N7  1  0.994  0.659  0.366  1.0
  N  N8  1  0.645  0.098  0.698  1.0
  N  N9  1  0.375  0.893  0.288  1.0
  N  N10  1  0.931  0.879  0.112  1.0
  N  N11  1  0.020  0.369  0.669  1.0
  N  N12  1  0.069  0.131  0.903  1.0
  Cl  Cl13  1  0.735  0.725  0.714  1.0
  Cl  Cl14  1  0.647  0.194  0.067  1.0
  Cl  Cl15  1  0.255  0.250  0.299  1.0
  Cl  Cl16  1  0.330  0.791  0.908  1.0
[/CIF]
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