The material structure described by Mg1VO2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted edge-sharing MgO5 trigonal bipyramids. In the second Mg site, Mg(2) is bonded in a rectangular see-saw-like geometry to one O(3), one O(4), and two equivalent O(2) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(3) atoms. In the second V site, V(2) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one V(2), and two equivalent V(1) atoms to form distorted OMgV3 tetrahedra that share corners with four equivalent O(2)Mg2V3 square pyramids, corners with two equivalent O(1)MgV3 tetrahedra, corners with four equivalent O(3)Mg3V2 trigonal bipyramids, and  an edgeedge with one O(3)Mg3V2 trigonal bipyramid. In the second O site, O(2) is bonded to two equivalent Mg(2), one V(1), and two equivalent V(2) atoms to form OMg2V3 square pyramids that share corners with four equivalent O(1)MgV3 tetrahedra, edges with two equivalent O(2)Mg2V3 square pyramids, and edges with two equivalent O(3)Mg3V2 trigonal bipyramids. In the third O site, O(3) is bonded to one Mg(2), two equivalent Mg(1), and two equivalent V(1) atoms to form distorted OMg3V2 trigonal bipyramids that share corners with four equivalent O(1)MgV3 tetrahedra, edges with two equivalent O(2)Mg2V3 square pyramids,  an edgeedge with one O(1)MgV3 tetrahedra, and edges with two equivalent O(3)Mg3V2 trigonal bipyramids. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Mg(2), two equivalent Mg(1), and two equivalent V(2) atoms. is represented by the CIF card [CIF]
data_MgVO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.024
_cell_length_b   8.024
_cell_length_c   11.190
_cell_angle_alpha   49.160
_cell_angle_beta   49.160
_cell_angle_gamma   20.931
_symmetry_Int_Tables_number   1
_cell_volume   192.198
_cell_formula_units_Z   4
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  0.659  0.659  0.256  1.0
  Mg  Mg1  1  0.341  0.341  0.744  1.0
  Mg  Mg2  1  0.915  0.915  0.422  1.0
  Mg  Mg3  1  0.085  0.085  0.578  1.0
  V  V4  1  0.432  0.432  0.907  1.0
  V  V5  1  0.842  0.842  0.234  1.0
  V  V6  1  0.158  0.158  0.766  1.0
  V  V7  1  0.568  0.568  0.093  1.0
  O  O8  1  0.175  0.175  0.929  1.0
  O  O9  1  0.607  0.607  0.688  1.0
  O  O10  1  0.393  0.393  0.312  1.0
  O  O11  1  0.825  0.825  0.071  1.0
  O  O12  1  0.921  0.921  0.773  1.0
  O  O13  1  0.208  0.208  0.343  1.0
  O  O14  1  0.079  0.079  0.227  1.0
  O  O15  1  0.792  0.792  0.657  1.0
[/CIF]
.
The material structure described by Mg1VO2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted edge-sharing MgO5 trigonal bipyramids. In the second Mg site, Mg(2) is bonded in a rectangular see-saw-like geometry to one O(3), one O(4), and two equivalent O(2) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(3) atoms. In the second V site, V(2) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one V(2), and two equivalent V(1) atoms to form distorted OMgV3 tetrahedra that share corners with four equivalent O(2)Mg2V3 square pyramids, corners with two equivalent O(1)MgV3 tetrahedra, corners with four equivalent O(3)Mg3V2 trigonal bipyramids, and  an edgeedge with one O(3)Mg3V2 trigonal bipyramid. In the second O site, O(2) is bonded to two equivalent Mg(2), one V(1), and two equivalent V(2) atoms to form OMg2V3 square pyramids that share corners with four equivalent O(1)MgV3 tetrahedra, edges with two equivalent O(2)Mg2V3 square pyramids, and edges with two equivalent O(3)Mg3V2 trigonal bipyramids. In the third O site, O(3) is bonded to one Mg(2), two equivalent Mg(1), and two equivalent V(1) atoms to form distorted OMg3V2 trigonal bipyramids that share corners with four equivalent O(1)MgV3 tetrahedra, edges with two equivalent O(2)Mg2V3 square pyramids,  an edgeedge with one O(1)MgV3 tetrahedra, and edges with two equivalent O(3)Mg3V2 trigonal bipyramids. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Mg(2), two equivalent Mg(1), and two equivalent V(2) atoms. is represented by the CIF card [CIF]
data_MgVO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.024
_cell_length_b   8.024
_cell_length_c   11.190
_cell_angle_alpha   49.160
_cell_angle_beta   49.160
_cell_angle_gamma   20.931
_symmetry_Int_Tables_number   1
_cell_volume   192.198
_cell_formula_units_Z   4
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  0.659  0.659  0.256  1.0
  Mg  Mg1  1  0.341  0.341  0.744  1.0
  Mg  Mg2  1  0.915  0.915  0.422  1.0
  Mg  Mg3  1  0.085  0.085  0.578  1.0
  V  V4  1  0.432  0.432  0.907  1.0
  V  V5  1  0.842  0.842  0.234  1.0
  V  V6  1  0.158  0.158  0.766  1.0
  V  V7  1  0.568  0.568  0.093  1.0
  O  O8  1  0.175  0.175  0.929  1.0
  O  O9  1  0.607  0.607  0.688  1.0
  O  O10  1  0.393  0.393  0.312  1.0
  O  O11  1  0.825  0.825  0.071  1.0
  O  O12  1  0.921  0.921  0.773  1.0
  O  O13  1  0.208  0.208  0.343  1.0
  O  O14  1  0.079  0.079  0.227  1.0
  O  O15  1  0.792  0.792  0.657  1.0
[/CIF]
.