The compound described by MgV3Ag2TeS6 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a 4-coordinate geometry to one Te(1), one S(4), and two equivalent S(2) atoms. 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 distorted edge-sharing VS6 pentagonal pyramids. 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 distorted edge-sharing VS6 pentagonal pyramids. Ag(1) is bonded in a 5-coordinate geometry to two equivalent Ag(1), two equivalent Te(1), and one S(1) atom. Te(1) is bonded in a 5-coordinate geometry to one Mg(1) and four equivalent Ag(1) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one V(2), two equivalent V(1), and one Ag(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one V(2), and two equivalent V(1) atoms. In the third S site, S(3) is bonded in a distorted T-shaped geometry to one V(2) and two equivalent V(1) atoms. In the fourth S site, S(4) is bonded in a trigonal pyramidal geometry to one Mg(1), one V(2), and two equivalent V(1) atoms. is represented by the CIF card [CIF]
data_MgV3Ag2TeS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.511
_cell_length_b   5.583
_cell_length_c   11.050
_cell_angle_alpha   103.914
_cell_angle_beta   83.012
_cell_angle_gamma   120.428
_symmetry_Int_Tables_number   1
_cell_volume   284.567
_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  1.000  0.498  0.768  1.0
  V  V1  1  0.330  0.026  0.480  1.0
  V  V2  1  0.670  0.696  0.480  1.0
  V  V3  1  0.000  0.358  0.478  1.0
  Ag  Ag4  1  0.410  0.645  0.109  1.0
  Ag  Ag5  1  0.590  0.235  0.109  1.0
  Te  Te6  1  1.000  0.718  0.018  1.0
  S  S7  1  0.663  0.295  0.343  1.0
  S  S8  1  0.662  0.425  0.616  1.0
  S  S9  1  0.337  0.632  0.343  1.0
  S  S10  1  0.338  0.764  0.616  1.0
  S  S11  1  1.000  0.963  0.345  1.0
  S  S12  1  0.000  0.090  0.619  1.0
[/CIF]
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The compound described by MgV3Ag2TeS6 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a 4-coordinate geometry to one Te(1), one S(4), and two equivalent S(2) atoms. 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 distorted edge-sharing VS6 pentagonal pyramids. 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 distorted edge-sharing VS6 pentagonal pyramids. Ag(1) is bonded in a 5-coordinate geometry to two equivalent Ag(1), two equivalent Te(1), and one S(1) atom. Te(1) is bonded in a 5-coordinate geometry to one Mg(1) and four equivalent Ag(1) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one V(2), two equivalent V(1), and one Ag(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one V(2), and two equivalent V(1) atoms. In the third S site, S(3) is bonded in a distorted T-shaped geometry to one V(2) and two equivalent V(1) atoms. In the fourth S site, S(4) is bonded in a trigonal pyramidal geometry to one Mg(1), one V(2), and two equivalent V(1) atoms. is represented by the CIF card [CIF]
data_MgV3Ag2TeS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.511
_cell_length_b   5.583
_cell_length_c   11.050
_cell_angle_alpha   103.914
_cell_angle_beta   83.012
_cell_angle_gamma   120.428
_symmetry_Int_Tables_number   1
_cell_volume   284.567
_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  1.000  0.498  0.768  1.0
  V  V1  1  0.330  0.026  0.480  1.0
  V  V2  1  0.670  0.696  0.480  1.0
  V  V3  1  0.000  0.358  0.478  1.0
  Ag  Ag4  1  0.410  0.645  0.109  1.0
  Ag  Ag5  1  0.590  0.235  0.109  1.0
  Te  Te6  1  1.000  0.718  0.018  1.0
  S  S7  1  0.663  0.295  0.343  1.0
  S  S8  1  0.662  0.425  0.616  1.0
  S  S9  1  0.337  0.632  0.343  1.0
  S  S10  1  0.338  0.764  0.616  1.0
  S  S11  1  1.000  0.963  0.345  1.0
  S  S12  1  0.000  0.090  0.619  1.0
[/CIF]
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