The compound described by MgV2(CuO4)2 crystallizes in the orthorhombic Imm2 space group. Mg(1) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(4) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 4-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the second V site, V(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted VO4 tetrahedra that share corners with six equivalent Cu(1)O5 square pyramids. Cu(1) is bonded to one O(2), two equivalent O(1), and two equivalent O(4) atoms to form distorted CuO5 square pyramids that share corners with three equivalent V(2)O4 tetrahedra and edges with two equivalent Cu(1)O5 square pyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one V(2) and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one V(1), one V(2), and one Cu(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Mg(1) and one V(1) atom. In the fourth O site, O(4) is bonded to one Mg(1), one V(1), and two equivalent Cu(1) atoms to form a mixture of distorted face and corner-sharing OMgVCu2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgV2(CuO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.971
_cell_length_b   5.971
_cell_length_c   5.971
_cell_angle_alpha   120.179
_cell_angle_beta   118.611
_cell_angle_gamma   91.056
_symmetry_Int_Tables_number   1
_cell_volume   151.872
_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  0.978  0.228  0.750  1.0
  V  V1  1  0.716  0.466  0.250  1.0
  V  V2  1  0.318  0.568  0.750  1.0
  Cu  Cu3  1  0.453  0.959  0.493  1.0
  Cu  Cu4  1  0.966  0.959  0.007  1.0
  O  O5  1  0.213  0.741  0.028  1.0
  O  O6  1  0.203  0.683  0.520  1.0
  O  O7  1  0.804  0.339  0.466  1.0
  O  O8  1  0.373  0.339  0.034  1.0
  O  O9  1  0.778  0.830  0.552  1.0
  O  O10  1  0.778  0.226  0.948  1.0
  O  O11  1  0.664  0.683  0.980  1.0
  O  O12  1  0.213  0.185  0.472  1.0
[/CIF]
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The compound described by MgV2(CuO4)2 crystallizes in the orthorhombic Imm2 space group. Mg(1) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(4) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 4-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the second V site, V(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted VO4 tetrahedra that share corners with six equivalent Cu(1)O5 square pyramids. Cu(1) is bonded to one O(2), two equivalent O(1), and two equivalent O(4) atoms to form distorted CuO5 square pyramids that share corners with three equivalent V(2)O4 tetrahedra and edges with two equivalent Cu(1)O5 square pyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one V(2) and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one V(1), one V(2), and one Cu(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Mg(1) and one V(1) atom. In the fourth O site, O(4) is bonded to one Mg(1), one V(1), and two equivalent Cu(1) atoms to form a mixture of distorted face and corner-sharing OMgVCu2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgV2(CuO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.971
_cell_length_b   5.971
_cell_length_c   5.971
_cell_angle_alpha   120.179
_cell_angle_beta   118.611
_cell_angle_gamma   91.056
_symmetry_Int_Tables_number   1
_cell_volume   151.872
_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  0.978  0.228  0.750  1.0
  V  V1  1  0.716  0.466  0.250  1.0
  V  V2  1  0.318  0.568  0.750  1.0
  Cu  Cu3  1  0.453  0.959  0.493  1.0
  Cu  Cu4  1  0.966  0.959  0.007  1.0
  O  O5  1  0.213  0.741  0.028  1.0
  O  O6  1  0.203  0.683  0.520  1.0
  O  O7  1  0.804  0.339  0.466  1.0
  O  O8  1  0.373  0.339  0.034  1.0
  O  O9  1  0.778  0.830  0.552  1.0
  O  O10  1  0.778  0.226  0.948  1.0
  O  O11  1  0.664  0.683  0.980  1.0
  O  O12  1  0.213  0.185  0.472  1.0
[/CIF]
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