The material described by MgV2CoO6 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(2) atoms. V(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), and three equivalent O(1) atoms. Co(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form edge-sharing CoO6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1) and three equivalent V(1) atoms to form OMgV3 tetrahedra that share corners with three equivalent O(1)MgV3 tetrahedra, corners with three equivalent O(2)Mg2VCo trigonal pyramids, edges with two equivalent O(1)MgV3 tetrahedra, and edges with two equivalent O(2)Mg2VCo trigonal pyramids. In the second O site, O(2) is bonded to two equivalent Mg(1), one V(1), and one Co(1) atom to form distorted OMg2VCo trigonal pyramids that share corners with three equivalent O(1)MgV3 tetrahedra, corners with five equivalent O(2)Mg2VCo trigonal pyramids, edges with two equivalent O(1)MgV3 tetrahedra, and  an edgeedge with one O(2)Mg2VCo trigonal pyramid. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one V(1) and two equivalent Co(1) atoms. is represented by the CIF file [CIF]
data_MgV2CoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.594
_cell_length_b   5.607
_cell_length_c   6.306
_cell_angle_alpha   102.143
_cell_angle_beta   90.009
_cell_angle_gamma   108.703
_symmetry_Int_Tables_number   1
_cell_volume   117.346
_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  0.487  1.000  0.500  1.0
  V  V1  1  0.758  0.542  0.307  1.0
  V  V2  1  0.216  0.458  0.693  1.0
  Co  Co3  1  0.987  1.000  1.000  1.0
  O  O4  1  0.681  0.388  0.570  1.0
  O  O5  1  0.038  0.102  0.717  1.0
  O  O6  1  0.936  0.898  0.283  1.0
  O  O7  1  0.293  0.612  0.430  1.0
  O  O8  1  0.348  0.722  0.905  1.0
  O  O9  1  0.626  0.278  0.095  1.0
[/CIF]
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The material described by MgV2CoO6 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(2) atoms. V(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), and three equivalent O(1) atoms. Co(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form edge-sharing CoO6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1) and three equivalent V(1) atoms to form OMgV3 tetrahedra that share corners with three equivalent O(1)MgV3 tetrahedra, corners with three equivalent O(2)Mg2VCo trigonal pyramids, edges with two equivalent O(1)MgV3 tetrahedra, and edges with two equivalent O(2)Mg2VCo trigonal pyramids. In the second O site, O(2) is bonded to two equivalent Mg(1), one V(1), and one Co(1) atom to form distorted OMg2VCo trigonal pyramids that share corners with three equivalent O(1)MgV3 tetrahedra, corners with five equivalent O(2)Mg2VCo trigonal pyramids, edges with two equivalent O(1)MgV3 tetrahedra, and  an edgeedge with one O(2)Mg2VCo trigonal pyramid. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one V(1) and two equivalent Co(1) atoms. is represented by the CIF file [CIF]
data_MgV2CoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.594
_cell_length_b   5.607
_cell_length_c   6.306
_cell_angle_alpha   102.143
_cell_angle_beta   90.009
_cell_angle_gamma   108.703
_symmetry_Int_Tables_number   1
_cell_volume   117.346
_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  0.487  1.000  0.500  1.0
  V  V1  1  0.758  0.542  0.307  1.0
  V  V2  1  0.216  0.458  0.693  1.0
  Co  Co3  1  0.987  1.000  1.000  1.0
  O  O4  1  0.681  0.388  0.570  1.0
  O  O5  1  0.038  0.102  0.717  1.0
  O  O6  1  0.936  0.898  0.283  1.0
  O  O7  1  0.293  0.612  0.430  1.0
  O  O8  1  0.348  0.722  0.905  1.0
  O  O9  1  0.626  0.278  0.095  1.0
[/CIF]
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