The material described by Ba2Mg(VS3)2 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one S(1), one S(2), one S(3), one S(6), two equivalent S(4), and two equivalent S(5) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one S(1), one S(3), one S(4), one S(5), two equivalent S(2), and two equivalent S(6) atoms. Mg(1) is bonded in a distorted rectangular see-saw-like geometry to one S(1), one S(2), one S(4), and one S(6) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom to form face-sharing VS6 octahedra. In the second V site, V(2) is bonded to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom to form face-sharing VS6 octahedra. There are six inequivalent S sites. In the first S site, S(1) is bonded in a distorted square pyramidal geometry to one Ba(1), one Ba(2), one Mg(1), one V(1), and one V(2) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Ba(1), two equivalent Ba(2), one Mg(1), one V(1), and one V(2) atom. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to one Ba(1), one Ba(2), one V(1), and one V(2) atom. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one Ba(2), two equivalent Ba(1), one Mg(1), one V(1), and one V(2) atom. In the fifth S site, S(5) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one V(1), and one V(2) atom. In the sixth S site, S(6) is bonded in a 6-coordinate geometry to one Ba(1), two equivalent Ba(2), one Mg(1), one V(1), and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Mg(VS3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.082
_cell_length_b   8.175
_cell_length_c   6.831
_cell_angle_alpha   125.255
_cell_angle_beta   83.470
_cell_angle_gamma   109.146
_symmetry_Int_Tables_number   1
_cell_volume   260.747
_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
  Ba  Ba0  1  0.828  0.239  0.645  1.0
  Ba  Ba1  1  0.198  0.754  0.369  1.0
  Mg  Mg2  1  0.485  0.568  0.683  1.0
  V  V3  1  0.512  0.026  0.024  1.0
  V  V4  1  0.020  0.017  0.014  1.0
  S  S5  1  0.671  0.822  0.116  1.0
  S  S6  1  0.155  0.708  0.838  1.0
  S  S7  1  0.351  0.173  0.884  1.0
  S  S8  1  0.302  0.180  0.385  1.0
  S  S9  1  0.867  0.302  0.205  1.0
  S  S10  1  0.741  0.849  0.654  1.0
[/CIF]
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The material described by Ba2Mg(VS3)2 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one S(1), one S(2), one S(3), one S(6), two equivalent S(4), and two equivalent S(5) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one S(1), one S(3), one S(4), one S(5), two equivalent S(2), and two equivalent S(6) atoms. Mg(1) is bonded in a distorted rectangular see-saw-like geometry to one S(1), one S(2), one S(4), and one S(6) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom to form face-sharing VS6 octahedra. In the second V site, V(2) is bonded to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom to form face-sharing VS6 octahedra. There are six inequivalent S sites. In the first S site, S(1) is bonded in a distorted square pyramidal geometry to one Ba(1), one Ba(2), one Mg(1), one V(1), and one V(2) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Ba(1), two equivalent Ba(2), one Mg(1), one V(1), and one V(2) atom. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to one Ba(1), one Ba(2), one V(1), and one V(2) atom. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one Ba(2), two equivalent Ba(1), one Mg(1), one V(1), and one V(2) atom. In the fifth S site, S(5) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one V(1), and one V(2) atom. In the sixth S site, S(6) is bonded in a 6-coordinate geometry to one Ba(1), two equivalent Ba(2), one Mg(1), one V(1), and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Mg(VS3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.082
_cell_length_b   8.175
_cell_length_c   6.831
_cell_angle_alpha   125.255
_cell_angle_beta   83.470
_cell_angle_gamma   109.146
_symmetry_Int_Tables_number   1
_cell_volume   260.747
_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
  Ba  Ba0  1  0.828  0.239  0.645  1.0
  Ba  Ba1  1  0.198  0.754  0.369  1.0
  Mg  Mg2  1  0.485  0.568  0.683  1.0
  V  V3  1  0.512  0.026  0.024  1.0
  V  V4  1  0.020  0.017  0.014  1.0
  S  S5  1  0.671  0.822  0.116  1.0
  S  S6  1  0.155  0.708  0.838  1.0
  S  S7  1  0.351  0.173  0.884  1.0
  S  S8  1  0.302  0.180  0.385  1.0
  S  S9  1  0.867  0.302  0.205  1.0
  S  S10  1  0.741  0.849  0.654  1.0
[/CIF]
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