The crystal structure described by MgV4FeTlS8 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Tl(1), one S(1), one S(6), and two equivalent S(8) atoms. There are four inequivalent V sites. In the first V site, V(1) is bonded to one S(1), one S(7), two equivalent S(2), and two equivalent S(4) atoms to form VS6 octahedra that share corners with two equivalent V(3)S6 octahedra, corners with two equivalent V(4)S6 octahedra, corners with two equivalent Fe(1)S6 octahedra, edges with two equivalent V(1)S6 octahedra, edges with two equivalent V(2)S6 octahedra, and  a faceface with one V(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-57°. In the second V site, V(2) is bonded to one S(2), one S(8), two equivalent S(1), and two equivalent S(3) atoms to form VS6 octahedra that share corners with two equivalent V(3)S6 octahedra, corners with two equivalent V(4)S6 octahedra, corners with two equivalent Fe(1)S6 octahedra, edges with two equivalent V(1)S6 octahedra, edges with two equivalent V(2)S6 octahedra, and  a faceface with one V(4)S6 octahedra. The corner-sharing octahedral tilt angles range from 44-50°. In the third V site, V(3) is bonded to one S(3), one S(7), two equivalent S(4), and two equivalent S(6) atoms to form distorted VS6 octahedra that share corners with two equivalent V(1)S6 octahedra, corners with two equivalent V(2)S6 octahedra, edges with two equivalent V(3)S6 octahedra, edges with two equivalent V(4)S6 octahedra, edges with two equivalent Fe(1)S6 octahedra, and  a faceface with one V(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-53°. In the fourth V site, V(4) is bonded to one S(4), one S(8), two equivalent S(3), and two equivalent S(5) atoms to form VS6 octahedra that share corners with two equivalent V(1)S6 octahedra, corners with two equivalent V(2)S6 octahedra, edges with two equivalent V(3)S6 octahedra, edges with two equivalent V(4)S6 octahedra, edges with two equivalent Fe(1)S6 octahedra, and  a faceface with one V(2)S6 octahedra. The corner-sharing octahedral tilt angles are 49°. Fe(1) is bonded to one S(5), one S(6), two equivalent S(7), and two equivalent S(8) atoms to form distorted FeS6 octahedra that share corners with two equivalent V(1)S6 octahedra, corners with two equivalent V(2)S6 octahedra, edges with two equivalent V(3)S6 octahedra, edges with two equivalent V(4)S6 octahedra, and edges with two equivalent Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. Tl(1) is bonded in a 7-coordinate geometry to two equivalent Mg(1), one S(7), two equivalent S(2), and two equivalent S(5) atoms. There are eight inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one V(1), and two equivalent V(2) atoms. In the second S site, S(2) is bonded in a 3-coordinate geometry to one V(2), two equivalent V(1), and two equivalent Tl(1) atoms. In the third S site, S(3) is bonded to one V(3), two equivalent V(2), and two equivalent V(4) atoms to form distorted SV5 trigonal bipyramids that share corners with two equivalent S(6)MgV2Fe trigonal pyramids, edges with two equivalent S(3)V5 trigonal bipyramids, and edges with two equivalent S(4)V5 trigonal bipyramids. In the fourth S site, S(4) is bonded to one V(4), two equivalent V(1), and two equivalent V(3) atoms to form distorted SV5 trigonal bipyramids that share corners with two equivalent S(6)MgV2Fe trigonal pyramids, edges with two equivalent S(3)V5 trigonal bipyramids, edges with two equivalent S(4)V5 trigonal bipyramids, and  an edgeedge with one S(6)MgV2Fe trigonal pyramid. In the fifth S site, S(5) is bonded in a 5-coordinate geometry to two equivalent V(4), one Fe(1), and two equivalent Tl(1) atoms. In the sixth S site, S(6) is bonded to one Mg(1), two equivalent V(3), and one Fe(1) atom to form distorted SMgV2Fe trigonal pyramids that share corners with two equivalent S(3)V5 trigonal bipyramids, corners with two equivalent S(4)V5 trigonal bipyramids, corners with two equivalent S(6)MgV2Fe trigonal pyramids, and  an edgeedge with one S(4)V5 trigonal bipyramid. In the seventh S site, S(7) is bonded in a 5-coordinate geometry to one V(1), one V(3), two equivalent Fe(1), and one Tl(1) atom. In the eighth S site, S(8) is bonded in a 6-coordinate geometry to two equivalent Mg(1), one V(2), one V(4), and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_MgTlV4FeS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.449
_cell_length_b   9.046
_cell_length_c   9.060
_cell_angle_alpha   104.399
_cell_angle_beta   100.977
_cell_angle_gamma   90.010
_symmetry_Int_Tables_number   1
_cell_volume   268.437
_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  0.956  0.184  0.910  1.0
  Tl  Tl1  1  0.509  0.931  0.016  1.0
  V  V2  1  0.702  0.827  0.403  1.0
  V  V3  1  0.289  0.178  0.577  1.0
  V  V4  1  0.649  0.499  0.298  1.0
  V  V5  1  0.339  0.516  0.677  1.0
  Fe  Fe6  1  0.021  0.515  0.040  1.0
  S  S7  1  0.827  0.018  0.652  1.0
  S  S8  1  0.166  0.986  0.331  1.0
  S  S9  1  0.756  0.351  0.512  1.0
  S  S10  1  0.238  0.659  0.476  1.0
  S  S11  1  0.921  0.653  0.842  1.0
  S  S12  1  0.091  0.336  0.181  1.0
  S  S13  1  0.571  0.664  0.141  1.0
  S  S14  1  0.430  0.356  0.858  1.0
[/CIF]
.
The crystal structure described by MgV4FeTlS8 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Tl(1), one S(1), one S(6), and two equivalent S(8) atoms. There are four inequivalent V sites. In the first V site, V(1) is bonded to one S(1), one S(7), two equivalent S(2), and two equivalent S(4) atoms to form VS6 octahedra that share corners with two equivalent V(3)S6 octahedra, corners with two equivalent V(4)S6 octahedra, corners with two equivalent Fe(1)S6 octahedra, edges with two equivalent V(1)S6 octahedra, edges with two equivalent V(2)S6 octahedra, and  a faceface with one V(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-57°. In the second V site, V(2) is bonded to one S(2), one S(8), two equivalent S(1), and two equivalent S(3) atoms to form VS6 octahedra that share corners with two equivalent V(3)S6 octahedra, corners with two equivalent V(4)S6 octahedra, corners with two equivalent Fe(1)S6 octahedra, edges with two equivalent V(1)S6 octahedra, edges with two equivalent V(2)S6 octahedra, and  a faceface with one V(4)S6 octahedra. The corner-sharing octahedral tilt angles range from 44-50°. In the third V site, V(3) is bonded to one S(3), one S(7), two equivalent S(4), and two equivalent S(6) atoms to form distorted VS6 octahedra that share corners with two equivalent V(1)S6 octahedra, corners with two equivalent V(2)S6 octahedra, edges with two equivalent V(3)S6 octahedra, edges with two equivalent V(4)S6 octahedra, edges with two equivalent Fe(1)S6 octahedra, and  a faceface with one V(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-53°. In the fourth V site, V(4) is bonded to one S(4), one S(8), two equivalent S(3), and two equivalent S(5) atoms to form VS6 octahedra that share corners with two equivalent V(1)S6 octahedra, corners with two equivalent V(2)S6 octahedra, edges with two equivalent V(3)S6 octahedra, edges with two equivalent V(4)S6 octahedra, edges with two equivalent Fe(1)S6 octahedra, and  a faceface with one V(2)S6 octahedra. The corner-sharing octahedral tilt angles are 49°. Fe(1) is bonded to one S(5), one S(6), two equivalent S(7), and two equivalent S(8) atoms to form distorted FeS6 octahedra that share corners with two equivalent V(1)S6 octahedra, corners with two equivalent V(2)S6 octahedra, edges with two equivalent V(3)S6 octahedra, edges with two equivalent V(4)S6 octahedra, and edges with two equivalent Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. Tl(1) is bonded in a 7-coordinate geometry to two equivalent Mg(1), one S(7), two equivalent S(2), and two equivalent S(5) atoms. There are eight inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one V(1), and two equivalent V(2) atoms. In the second S site, S(2) is bonded in a 3-coordinate geometry to one V(2), two equivalent V(1), and two equivalent Tl(1) atoms. In the third S site, S(3) is bonded to one V(3), two equivalent V(2), and two equivalent V(4) atoms to form distorted SV5 trigonal bipyramids that share corners with two equivalent S(6)MgV2Fe trigonal pyramids, edges with two equivalent S(3)V5 trigonal bipyramids, and edges with two equivalent S(4)V5 trigonal bipyramids. In the fourth S site, S(4) is bonded to one V(4), two equivalent V(1), and two equivalent V(3) atoms to form distorted SV5 trigonal bipyramids that share corners with two equivalent S(6)MgV2Fe trigonal pyramids, edges with two equivalent S(3)V5 trigonal bipyramids, edges with two equivalent S(4)V5 trigonal bipyramids, and  an edgeedge with one S(6)MgV2Fe trigonal pyramid. In the fifth S site, S(5) is bonded in a 5-coordinate geometry to two equivalent V(4), one Fe(1), and two equivalent Tl(1) atoms. In the sixth S site, S(6) is bonded to one Mg(1), two equivalent V(3), and one Fe(1) atom to form distorted SMgV2Fe trigonal pyramids that share corners with two equivalent S(3)V5 trigonal bipyramids, corners with two equivalent S(4)V5 trigonal bipyramids, corners with two equivalent S(6)MgV2Fe trigonal pyramids, and  an edgeedge with one S(4)V5 trigonal bipyramid. In the seventh S site, S(7) is bonded in a 5-coordinate geometry to one V(1), one V(3), two equivalent Fe(1), and one Tl(1) atom. In the eighth S site, S(8) is bonded in a 6-coordinate geometry to two equivalent Mg(1), one V(2), one V(4), and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_MgTlV4FeS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.449
_cell_length_b   9.046
_cell_length_c   9.060
_cell_angle_alpha   104.399
_cell_angle_beta   100.977
_cell_angle_gamma   90.010
_symmetry_Int_Tables_number   1
_cell_volume   268.437
_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  0.956  0.184  0.910  1.0
  Tl  Tl1  1  0.509  0.931  0.016  1.0
  V  V2  1  0.702  0.827  0.403  1.0
  V  V3  1  0.289  0.178  0.577  1.0
  V  V4  1  0.649  0.499  0.298  1.0
  V  V5  1  0.339  0.516  0.677  1.0
  Fe  Fe6  1  0.021  0.515  0.040  1.0
  S  S7  1  0.827  0.018  0.652  1.0
  S  S8  1  0.166  0.986  0.331  1.0
  S  S9  1  0.756  0.351  0.512  1.0
  S  S10  1  0.238  0.659  0.476  1.0
  S  S11  1  0.921  0.653  0.842  1.0
  S  S12  1  0.091  0.336  0.181  1.0
  S  S13  1  0.571  0.664  0.141  1.0
  S  S14  1  0.430  0.356  0.858  1.0
[/CIF]
.