The material structure described by MgV2Cu3O8 crystallizes in the triclinic P-1 space group. Mg(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. V(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(4), and two equivalent O(1) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one V(1), and two equivalent Cu(1) atoms to form a mixture of distorted edge and corner-sharing OMgVCu2 tetrahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to one V(1), one Cu(1), and one Cu(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), and one Cu(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), and one Cu(1) atom. is represented by the CIF card [CIF]
data_MgV2Cu3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.419
_cell_length_b   6.283
_cell_length_c   6.769
_cell_angle_alpha   75.059
_cell_angle_beta   90.338
_cell_angle_gamma   62.549
_symmetry_Int_Tables_number   1
_cell_volume   195.465
_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  0.500  0.500  0.500  1.0
  V  V1  1  0.637  0.702  0.180  1.0
  V  V2  1  0.363  0.298  0.820  1.0
  Cu  Cu3  1  0.765  0.845  0.656  1.0
  Cu  Cu4  1  0.235  0.155  0.344  1.0
  Cu  Cu5  1  1.000  0.000  1.000  1.0
  O  O6  1  0.575  0.819  0.404  1.0
  O  O7  1  0.425  0.181  0.596  1.0
  O  O8  1  0.768  0.826  0.969  1.0
  O  O9  1  0.232  0.174  0.031  1.0
  O  O10  1  0.678  0.316  0.843  1.0
  O  O11  1  0.849  0.388  0.328  1.0
  O  O12  1  0.322  0.684  0.157  1.0
  O  O13  1  0.151  0.613  0.672  1.0
[/CIF]
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The material structure described by MgV2Cu3O8 crystallizes in the triclinic P-1 space group. Mg(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. V(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(4), and two equivalent O(1) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one V(1), and two equivalent Cu(1) atoms to form a mixture of distorted edge and corner-sharing OMgVCu2 tetrahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to one V(1), one Cu(1), and one Cu(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), and one Cu(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), and one Cu(1) atom. is represented by the CIF card [CIF]
data_MgV2Cu3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.419
_cell_length_b   6.283
_cell_length_c   6.769
_cell_angle_alpha   75.059
_cell_angle_beta   90.338
_cell_angle_gamma   62.549
_symmetry_Int_Tables_number   1
_cell_volume   195.465
_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  0.500  0.500  0.500  1.0
  V  V1  1  0.637  0.702  0.180  1.0
  V  V2  1  0.363  0.298  0.820  1.0
  Cu  Cu3  1  0.765  0.845  0.656  1.0
  Cu  Cu4  1  0.235  0.155  0.344  1.0
  Cu  Cu5  1  1.000  0.000  1.000  1.0
  O  O6  1  0.575  0.819  0.404  1.0
  O  O7  1  0.425  0.181  0.596  1.0
  O  O8  1  0.768  0.826  0.969  1.0
  O  O9  1  0.232  0.174  0.031  1.0
  O  O10  1  0.678  0.316  0.843  1.0
  O  O11  1  0.849  0.388  0.328  1.0
  O  O12  1  0.322  0.684  0.157  1.0
  O  O13  1  0.151  0.613  0.672  1.0
[/CIF]
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