The material structure described by MgV2(CuO4)2 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded in an octahedral geometry to two equivalent O(1) and four equivalent O(2) atoms. V(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), and four equivalent O(2) atoms. Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(3) atoms. There are three 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 corner-sharing OMgVCu2 tetrahedra. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mg(1) and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one V(1) and two equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_MgV2(CuO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.581
_cell_length_b   5.851
_cell_length_c   6.581
_cell_angle_alpha   120.714
_cell_angle_beta   128.034
_cell_angle_gamma   85.470
_symmetry_Int_Tables_number   1
_cell_volume   160.859
_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  0.000  0.000  1.0
  V  V1  1  0.794  0.563  0.269  1.0
  V  V2  1  0.206  0.437  0.731  1.0
  Cu  Cu3  1  0.500  0.000  0.500  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  O  O5  1  0.283  0.835  0.052  1.0
  O  O6  1  0.150  0.674  0.524  1.0
  O  O7  1  0.850  0.326  0.476  1.0
  O  O8  1  0.350  0.326  0.977  1.0
  O  O9  1  0.762  0.814  0.552  1.0
  O  O10  1  0.717  0.165  0.948  1.0
  O  O11  1  0.650  0.674  0.023  1.0
  O  O12  1  0.238  0.186  0.448  1.0
[/CIF]
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The material structure described by MgV2(CuO4)2 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded in an octahedral geometry to two equivalent O(1) and four equivalent O(2) atoms. V(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), and four equivalent O(2) atoms. Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(3) atoms. There are three 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 corner-sharing OMgVCu2 tetrahedra. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mg(1) and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one V(1) and two equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_MgV2(CuO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.581
_cell_length_b   5.851
_cell_length_c   6.581
_cell_angle_alpha   120.714
_cell_angle_beta   128.034
_cell_angle_gamma   85.470
_symmetry_Int_Tables_number   1
_cell_volume   160.859
_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  0.000  0.000  1.0
  V  V1  1  0.794  0.563  0.269  1.0
  V  V2  1  0.206  0.437  0.731  1.0
  Cu  Cu3  1  0.500  0.000  0.500  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  O  O5  1  0.283  0.835  0.052  1.0
  O  O6  1  0.150  0.674  0.524  1.0
  O  O7  1  0.850  0.326  0.476  1.0
  O  O8  1  0.350  0.326  0.977  1.0
  O  O9  1  0.762  0.814  0.552  1.0
  O  O10  1  0.717  0.165  0.948  1.0
  O  O11  1  0.650  0.674  0.023  1.0
  O  O12  1  0.238  0.186  0.448  1.0
[/CIF]
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