The compound described by Ba2Mg(VS3)2 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 Mg(1), one S(1), one S(2), one S(3), one S(4), one S(6), and two equivalent S(5) atoms. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one S(1), one S(3), one S(4), one S(5), one S(6), and two equivalent S(2) atoms. Mg(1) is bonded in a square co-planar geometry to one Ba(1), one S(1), one S(3), 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 to one Ba(1), one Ba(2), one Mg(1), one V(1), and one V(2) atom to form a mixture of distorted edge, face, and corner-sharing SBa2MgV2 trigonal bipyramids. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), one V(1), and one V(2) atom. In the third S site, S(3) is bonded to one Ba(1), one Ba(2), one Mg(1), one V(1), and one V(2) atom to form a mixture of distorted edge, face, and corner-sharing SBa2MgV2 trigonal bipyramids. In the fourth S site, S(4) is bonded to one Ba(1), one Ba(2), one Mg(1), one V(1), and one V(2) atom to form a mixture of distorted edge, face, and corner-sharing SBa2MgV2 trigonal bipyramids. 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 to one Ba(1), one Ba(2), one Mg(1), one V(1), and one V(2) atom to form a mixture of distorted edge, face, and corner-sharing SBa2MgV2 trigonal bipyramids. is represented by the CIF file [CIF]
data_Ba2Mg(VS3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.141
_cell_length_b   7.279
_cell_length_c   6.818
_cell_angle_alpha   118.381
_cell_angle_beta   89.635
_cell_angle_gamma   103.093
_symmetry_Int_Tables_number   1
_cell_volume   259.345
_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  0.689  0.419  0.708  1.0
  Ba  Ba1  1  0.313  0.581  0.292  1.0
  Mg  Mg2  1  1.000  0.999  0.500  1.0
  V  V3  1  0.500  1.000  0.001  1.0
  V  V4  1  0.001  0.000  0.001  1.0
  S  S5  1  0.715  0.849  0.172  1.0
  S  S6  1  0.182  0.692  0.848  1.0
  S  S7  1  0.286  0.150  0.829  1.0
  S  S8  1  0.282  0.155  0.323  1.0
  S  S9  1  0.816  0.309  0.156  1.0
  S  S10  1  0.717  0.846  0.679  1.0
[/CIF]
.
The compound described by Ba2Mg(VS3)2 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 Mg(1), one S(1), one S(2), one S(3), one S(4), one S(6), and two equivalent S(5) atoms. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one S(1), one S(3), one S(4), one S(5), one S(6), and two equivalent S(2) atoms. Mg(1) is bonded in a square co-planar geometry to one Ba(1), one S(1), one S(3), 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 to one Ba(1), one Ba(2), one Mg(1), one V(1), and one V(2) atom to form a mixture of distorted edge, face, and corner-sharing SBa2MgV2 trigonal bipyramids. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), one V(1), and one V(2) atom. In the third S site, S(3) is bonded to one Ba(1), one Ba(2), one Mg(1), one V(1), and one V(2) atom to form a mixture of distorted edge, face, and corner-sharing SBa2MgV2 trigonal bipyramids. In the fourth S site, S(4) is bonded to one Ba(1), one Ba(2), one Mg(1), one V(1), and one V(2) atom to form a mixture of distorted edge, face, and corner-sharing SBa2MgV2 trigonal bipyramids. 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 to one Ba(1), one Ba(2), one Mg(1), one V(1), and one V(2) atom to form a mixture of distorted edge, face, and corner-sharing SBa2MgV2 trigonal bipyramids. is represented by the CIF file [CIF]
data_Ba2Mg(VS3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.141
_cell_length_b   7.279
_cell_length_c   6.818
_cell_angle_alpha   118.381
_cell_angle_beta   89.635
_cell_angle_gamma   103.093
_symmetry_Int_Tables_number   1
_cell_volume   259.345
_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  0.689  0.419  0.708  1.0
  Ba  Ba1  1  0.313  0.581  0.292  1.0
  Mg  Mg2  1  1.000  0.999  0.500  1.0
  V  V3  1  0.500  1.000  0.001  1.0
  V  V4  1  0.001  0.000  0.001  1.0
  S  S5  1  0.715  0.849  0.172  1.0
  S  S6  1  0.182  0.692  0.848  1.0
  S  S7  1  0.286  0.150  0.829  1.0
  S  S8  1  0.282  0.155  0.323  1.0
  S  S9  1  0.816  0.309  0.156  1.0
  S  S10  1  0.717  0.846  0.679  1.0
[/CIF]
.