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 MgO5 square pyramids that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent V(2)O6 octahedra, edges with three equivalent V(1)O6 octahedra, edges with two equivalent Mg(1)O5 square pyramids, and  a faceface with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-49°. 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 to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form VO6 octahedra that share corners with four equivalent V(2)O6 octahedra, corners with two equivalent Mg(1)O5 square pyramids, edges with four equivalent V(1)O6 octahedra, and edges with three equivalent Mg(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 48-54°. In the second V site, V(2) is bonded to one O(1), two equivalent O(2), and three equivalent O(4) atoms to form VO6 octahedra that share corners with four equivalent V(1)O6 octahedra, corners with four equivalent Mg(1)O5 square pyramids, edges with four equivalent V(2)O6 octahedra, and  a faceface with one Mg(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 48-54°. 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 OMgV3 trigonal pyramids that share corners with two equivalent O(3)Mg3V3 octahedra,  a cornercorner with one O(4)Mg3V3 pentagonal pyramid, corners with four equivalent O(2)Mg2V3 trigonal bipyramids, corners with two equivalent O(1)MgV3 trigonal pyramids, edges with three equivalent O(3)Mg3V3 octahedra, and edges with two equivalent O(4)Mg3V3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 12°. 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 distorted OMg2V3 trigonal bipyramids that share  a cornercorner with one O(3)Mg3V3 octahedra, corners with two equivalent O(4)Mg3V3 pentagonal pyramids, corners with four equivalent O(1)MgV3 trigonal pyramids, edges with two equivalent O(3)Mg3V3 octahedra, edges with three equivalent O(4)Mg3V3 pentagonal pyramids, and edges with two equivalent O(2)Mg2V3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 12°. In the third O site, O(3) is bonded to one Mg(2), two equivalent Mg(1), and three equivalent V(1) atoms to form OMg3V3 octahedra that share corners with three equivalent O(4)Mg3V3 pentagonal pyramids,  a cornercorner with one O(2)Mg2V3 trigonal bipyramid, corners with two equivalent O(1)MgV3 trigonal pyramids, edges with four equivalent O(3)Mg3V3 octahedra,  an edgeedge with one O(4)Mg3V3 pentagonal pyramid, edges with two equivalent O(2)Mg2V3 trigonal bipyramids, and edges with three equivalent O(1)MgV3 trigonal pyramids. In the fourth O site, O(4) is bonded to one Mg(2), two equivalent Mg(1), and three equivalent V(2) atoms to form distorted OMg3V3 pentagonal pyramids that share corners with three equivalent O(3)Mg3V3 octahedra, corners with two equivalent O(2)Mg2V3 trigonal bipyramids,  a cornercorner with one O(1)MgV3 trigonal pyramid,  an edgeedge with one O(3)Mg3V3 octahedra, edges with four equivalent O(4)Mg3V3 pentagonal pyramids, edges with three equivalent O(2)Mg2V3 trigonal bipyramids, and edges with two equivalent O(1)MgV3 trigonal pyramids. The corner-sharing octahedral tilt angles range from 2-4°. is represented by the CIF card [CIF]
data_MgVO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.919
_cell_length_b   7.919
_cell_length_c   10.379
_cell_angle_alpha   49.796
_cell_angle_beta   49.796
_cell_angle_gamma   21.693
_symmetry_Int_Tables_number   1
_cell_volume   181.330
_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  0.678  0.678  0.296  1.0
  Mg  Mg1  1  0.322  0.322  0.704  1.0
  Mg  Mg2  1  0.981  0.981  0.375  1.0
  Mg  Mg3  1  0.019  0.019  0.625  1.0
  V  V4  1  0.360  0.360  0.965  1.0
  V  V5  1  0.840  0.840  0.319  1.0
  V  V6  1  0.160  0.160  0.681  1.0
  V  V7  1  0.640  0.640  0.035  1.0
  O  O8  1  0.153  0.153  0.893  1.0
  O  O9  1  0.538  0.538  0.745  1.0
  O  O10  1  0.462  0.462  0.255  1.0
  O  O11  1  0.847  0.847  0.107  1.0
  O  O12  1  0.841  0.841  0.834  1.0
  O  O13  1  0.204  0.204  0.424  1.0
  O  O14  1  0.159  0.159  0.166  1.0
  O  O15  1  0.796  0.796  0.576  1.0
[/CIF]
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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 MgO5 square pyramids that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent V(2)O6 octahedra, edges with three equivalent V(1)O6 octahedra, edges with two equivalent Mg(1)O5 square pyramids, and  a faceface with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-49°. 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 to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form VO6 octahedra that share corners with four equivalent V(2)O6 octahedra, corners with two equivalent Mg(1)O5 square pyramids, edges with four equivalent V(1)O6 octahedra, and edges with three equivalent Mg(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 48-54°. In the second V site, V(2) is bonded to one O(1), two equivalent O(2), and three equivalent O(4) atoms to form VO6 octahedra that share corners with four equivalent V(1)O6 octahedra, corners with four equivalent Mg(1)O5 square pyramids, edges with four equivalent V(2)O6 octahedra, and  a faceface with one Mg(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 48-54°. 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 OMgV3 trigonal pyramids that share corners with two equivalent O(3)Mg3V3 octahedra,  a cornercorner with one O(4)Mg3V3 pentagonal pyramid, corners with four equivalent O(2)Mg2V3 trigonal bipyramids, corners with two equivalent O(1)MgV3 trigonal pyramids, edges with three equivalent O(3)Mg3V3 octahedra, and edges with two equivalent O(4)Mg3V3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 12°. 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 distorted OMg2V3 trigonal bipyramids that share  a cornercorner with one O(3)Mg3V3 octahedra, corners with two equivalent O(4)Mg3V3 pentagonal pyramids, corners with four equivalent O(1)MgV3 trigonal pyramids, edges with two equivalent O(3)Mg3V3 octahedra, edges with three equivalent O(4)Mg3V3 pentagonal pyramids, and edges with two equivalent O(2)Mg2V3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 12°. In the third O site, O(3) is bonded to one Mg(2), two equivalent Mg(1), and three equivalent V(1) atoms to form OMg3V3 octahedra that share corners with three equivalent O(4)Mg3V3 pentagonal pyramids,  a cornercorner with one O(2)Mg2V3 trigonal bipyramid, corners with two equivalent O(1)MgV3 trigonal pyramids, edges with four equivalent O(3)Mg3V3 octahedra,  an edgeedge with one O(4)Mg3V3 pentagonal pyramid, edges with two equivalent O(2)Mg2V3 trigonal bipyramids, and edges with three equivalent O(1)MgV3 trigonal pyramids. In the fourth O site, O(4) is bonded to one Mg(2), two equivalent Mg(1), and three equivalent V(2) atoms to form distorted OMg3V3 pentagonal pyramids that share corners with three equivalent O(3)Mg3V3 octahedra, corners with two equivalent O(2)Mg2V3 trigonal bipyramids,  a cornercorner with one O(1)MgV3 trigonal pyramid,  an edgeedge with one O(3)Mg3V3 octahedra, edges with four equivalent O(4)Mg3V3 pentagonal pyramids, edges with three equivalent O(2)Mg2V3 trigonal bipyramids, and edges with two equivalent O(1)MgV3 trigonal pyramids. The corner-sharing octahedral tilt angles range from 2-4°. is represented by the CIF card [CIF]
data_MgVO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.919
_cell_length_b   7.919
_cell_length_c   10.379
_cell_angle_alpha   49.796
_cell_angle_beta   49.796
_cell_angle_gamma   21.693
_symmetry_Int_Tables_number   1
_cell_volume   181.330
_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  0.678  0.678  0.296  1.0
  Mg  Mg1  1  0.322  0.322  0.704  1.0
  Mg  Mg2  1  0.981  0.981  0.375  1.0
  Mg  Mg3  1  0.019  0.019  0.625  1.0
  V  V4  1  0.360  0.360  0.965  1.0
  V  V5  1  0.840  0.840  0.319  1.0
  V  V6  1  0.160  0.160  0.681  1.0
  V  V7  1  0.640  0.640  0.035  1.0
  O  O8  1  0.153  0.153  0.893  1.0
  O  O9  1  0.538  0.538  0.745  1.0
  O  O10  1  0.462  0.462  0.255  1.0
  O  O11  1  0.847  0.847  0.107  1.0
  O  O12  1  0.841  0.841  0.834  1.0
  O  O13  1  0.204  0.204  0.424  1.0
  O  O14  1  0.159  0.159  0.166  1.0
  O  O15  1  0.796  0.796  0.576  1.0
[/CIF]
.