The crystal structure described by MgV2(CuO3)2 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with six equivalent V(1)O6 octahedra and faces with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-40°. V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted VO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, edges with three equivalent V(1)O6 octahedra, and  a faceface with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-40°. Cu(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), two equivalent V(1), and one Cu(1) atom to form a mixture of edge and corner-sharing OMgV2Cu tetrahedra. In the second O site, O(2) is bonded to one Mg(1), two equivalent V(1), and one Cu(1) atom to form a mixture of edge and corner-sharing OMgV2Cu tetrahedra. In the third O site, O(3) is bonded to one Mg(1), two equivalent V(1), and one Cu(1) atom to form a mixture of distorted edge and corner-sharing OMgV2Cu tetrahedra. is represented by the CIF card [CIF]
data_MgV2(CuO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.972
_cell_length_b   6.017
_cell_length_c   5.867
_cell_angle_alpha   52.467
_cell_angle_beta   51.525
_cell_angle_gamma   51.201
_symmetry_Int_Tables_number   1
_cell_volume   120.019
_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  0.676  0.691  0.682  1.0
  V  V2  1  0.324  0.309  0.317  1.0
  Cu  Cu3  1  0.916  0.905  0.923  1.0
  Cu  Cu4  1  0.084  0.095  0.077  1.0
  O  O5  1  0.310  0.908  0.559  1.0
  O  O6  1  0.896  0.555  0.325  1.0
  O  O7  1  0.555  0.305  0.917  1.0
  O  O8  1  0.690  0.092  0.441  1.0
  O  O9  1  0.445  0.695  0.083  1.0
  O  O10  1  0.104  0.445  0.675  1.0
[/CIF]
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The crystal structure described by MgV2(CuO3)2 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with six equivalent V(1)O6 octahedra and faces with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-40°. V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted VO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, edges with three equivalent V(1)O6 octahedra, and  a faceface with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-40°. Cu(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), two equivalent V(1), and one Cu(1) atom to form a mixture of edge and corner-sharing OMgV2Cu tetrahedra. In the second O site, O(2) is bonded to one Mg(1), two equivalent V(1), and one Cu(1) atom to form a mixture of edge and corner-sharing OMgV2Cu tetrahedra. In the third O site, O(3) is bonded to one Mg(1), two equivalent V(1), and one Cu(1) atom to form a mixture of distorted edge and corner-sharing OMgV2Cu tetrahedra. is represented by the CIF card [CIF]
data_MgV2(CuO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.972
_cell_length_b   6.017
_cell_length_c   5.867
_cell_angle_alpha   52.467
_cell_angle_beta   51.525
_cell_angle_gamma   51.201
_symmetry_Int_Tables_number   1
_cell_volume   120.019
_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  0.676  0.691  0.682  1.0
  V  V2  1  0.324  0.309  0.317  1.0
  Cu  Cu3  1  0.916  0.905  0.923  1.0
  Cu  Cu4  1  0.084  0.095  0.077  1.0
  O  O5  1  0.310  0.908  0.559  1.0
  O  O6  1  0.896  0.555  0.325  1.0
  O  O7  1  0.555  0.305  0.917  1.0
  O  O8  1  0.690  0.092  0.441  1.0
  O  O9  1  0.445  0.695  0.083  1.0
  O  O10  1  0.104  0.445  0.675  1.0
[/CIF]
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