The material described by Ba2Mg(VS3)2 crystallizes in the monoclinic Cm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one S(4), two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one S(3), two equivalent S(2), two equivalent S(4), and four equivalent S(1) atoms. Mg(1) is bonded to one S(4), two equivalent S(1), and two equivalent S(2) atoms to form distorted MgS5 square pyramids that share corners with two equivalent V(1)S6 octahedra, corners with three equivalent V(2)S6 octahedra,  an edgeedge with one V(2)S6 octahedra, and  a faceface with one V(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 19-50°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one S(3), one S(4), two equivalent S(1), and two equivalent S(2) atoms to form VS6 octahedra that share corners with two equivalent Mg(1)S5 square pyramids, faces with two equivalent V(2)S6 octahedra, and  a faceface with one Mg(1)S5 square pyramid. In the second V site, V(2) is bonded to one S(3), one S(4), two equivalent S(1), and two equivalent S(2) atoms to form VS6 octahedra that share corners with three equivalent Mg(1)S5 square pyramids,  an edgeedge with one Mg(1)S5 square pyramid, and faces with two equivalent V(1)S6 octahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), one Mg(1), one V(1), and one V(2) atom. In the second S site, S(2) 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 and face-sharing SBa2MgV2 square pyramids. In the third S site, S(3) 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 fourth S site, S(4) 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 CIF card [CIF]
data_Ba2Mg(VS3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.060
_cell_length_b   6.806
_cell_length_c   6.202
_cell_angle_alpha   90.000
_cell_angle_beta   104.023
_cell_angle_gamma   118.820
_symmetry_Int_Tables_number   1
_cell_volume   250.913
_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  0.796  0.398  0.153  1.0
  Ba  Ba1  1  0.296  0.648  0.762  1.0
  Mg  Mg2  1  0.503  0.251  0.563  1.0
  V  V3  1  0.993  0.996  0.503  1.0
  V  V4  1  0.004  0.002  0.029  1.0
  S  S5  1  0.827  0.664  0.710  1.0
  S  S6  1  0.204  0.872  0.321  1.0
  S  S7  1  0.698  0.849  0.182  1.0
  S  S8  1  0.307  0.154  0.851  1.0
  S  S9  1  0.204  0.332  0.321  1.0
  S  S10  1  0.827  0.163  0.710  1.0
[/CIF]
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The material described by Ba2Mg(VS3)2 crystallizes in the monoclinic Cm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one S(4), two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one S(3), two equivalent S(2), two equivalent S(4), and four equivalent S(1) atoms. Mg(1) is bonded to one S(4), two equivalent S(1), and two equivalent S(2) atoms to form distorted MgS5 square pyramids that share corners with two equivalent V(1)S6 octahedra, corners with three equivalent V(2)S6 octahedra,  an edgeedge with one V(2)S6 octahedra, and  a faceface with one V(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 19-50°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one S(3), one S(4), two equivalent S(1), and two equivalent S(2) atoms to form VS6 octahedra that share corners with two equivalent Mg(1)S5 square pyramids, faces with two equivalent V(2)S6 octahedra, and  a faceface with one Mg(1)S5 square pyramid. In the second V site, V(2) is bonded to one S(3), one S(4), two equivalent S(1), and two equivalent S(2) atoms to form VS6 octahedra that share corners with three equivalent Mg(1)S5 square pyramids,  an edgeedge with one Mg(1)S5 square pyramid, and faces with two equivalent V(1)S6 octahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), one Mg(1), one V(1), and one V(2) atom. In the second S site, S(2) 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 and face-sharing SBa2MgV2 square pyramids. In the third S site, S(3) 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 fourth S site, S(4) 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 CIF card [CIF]
data_Ba2Mg(VS3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.060
_cell_length_b   6.806
_cell_length_c   6.202
_cell_angle_alpha   90.000
_cell_angle_beta   104.023
_cell_angle_gamma   118.820
_symmetry_Int_Tables_number   1
_cell_volume   250.913
_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  0.796  0.398  0.153  1.0
  Ba  Ba1  1  0.296  0.648  0.762  1.0
  Mg  Mg2  1  0.503  0.251  0.563  1.0
  V  V3  1  0.993  0.996  0.503  1.0
  V  V4  1  0.004  0.002  0.029  1.0
  S  S5  1  0.827  0.664  0.710  1.0
  S  S6  1  0.204  0.872  0.321  1.0
  S  S7  1  0.698  0.849  0.182  1.0
  S  S8  1  0.307  0.154  0.851  1.0
  S  S9  1  0.204  0.332  0.321  1.0
  S  S10  1  0.827  0.163  0.710  1.0
[/CIF]
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