The compound described by Mg1VO2 crystallizes in the triclinic P-1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(4), two equivalent O(3), and three equivalent O(1) atoms to form MgO6 octahedra that share  a cornercorner with one V(2)O5 trigonal bipyramid, edges with four equivalent Mg(1)O6 octahedra, and edges with two equivalent V(2)O5 trigonal bipyramids. In the second Mg site, Mg(2) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(2), and two equivalent O(3) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded in a rectangular see-saw-like geometry to one O(2), one O(3), and two equivalent O(1) atoms. In the second V site, V(2) is bonded to one O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted VO5 trigonal bipyramids that share  a cornercorner with one Mg(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, and edges with two equivalent V(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°. There are four inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Mg(1), one V(2), and two equivalent V(1) atoms to form OMg3V3 octahedra that share corners with two equivalent O(3)Mg4V square pyramids, corners with four equivalent O(2)Mg2V3 square pyramids, edges with four equivalent O(1)Mg3V3 octahedra, and edges with three equivalent O(3)Mg4V square pyramids. 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)Mg3V3 octahedra, corners with two equivalent O(3)Mg4V square pyramids, edges with two equivalent O(2)Mg2V3 square pyramids, and  a faceface with one O(3)Mg4V square pyramid. The corner-sharing octahedral tilt angles range from 46-49°. In the third O site, O(3) is bonded to two equivalent Mg(1), two equivalent Mg(2), and one V(1) atom to form OMg4V square pyramids that share corners with two equivalent O(1)Mg3V3 octahedra, corners with two equivalent O(2)Mg2V3 square pyramids, edges with three equivalent O(1)Mg3V3 octahedra, edges with two equivalent O(3)Mg4V square pyramids, and  a faceface with one O(2)Mg2V3 square pyramid. The corner-sharing octahedral tilt angles are 10°. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Mg(2), 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   2.925
_cell_length_b   8.003
_cell_length_c   8.072
_cell_angle_alpha   85.348
_cell_angle_beta   79.590
_cell_angle_gamma   80.139
_symmetry_Int_Tables_number   1
_cell_volume   182.877
_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  0.185  0.187  0.965  1.0
  Mg  Mg1  1  0.815  0.813  0.035  1.0
  Mg  Mg2  1  0.941  0.404  0.251  1.0
  Mg  Mg3  1  0.059  0.596  0.749  1.0
  V  V4  1  0.445  0.914  0.689  1.0
  V  V5  1  0.828  0.242  0.621  1.0
  V  V6  1  0.172  0.758  0.379  1.0
  V  V7  1  0.555  0.086  0.311  1.0
  O  O8  1  0.184  0.954  0.173  1.0
  O  O9  1  0.616  0.689  0.565  1.0
  O  O10  1  0.384  0.311  0.435  1.0
  O  O11  1  0.816  0.046  0.827  1.0
  O  O12  1  0.432  0.719  0.886  1.0
  O  O13  1  0.209  0.349  0.760  1.0
  O  O14  1  0.568  0.281  0.114  1.0
  O  O15  1  0.791  0.651  0.240  1.0
[/CIF]
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The compound described by Mg1VO2 crystallizes in the triclinic P-1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(4), two equivalent O(3), and three equivalent O(1) atoms to form MgO6 octahedra that share  a cornercorner with one V(2)O5 trigonal bipyramid, edges with four equivalent Mg(1)O6 octahedra, and edges with two equivalent V(2)O5 trigonal bipyramids. In the second Mg site, Mg(2) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(2), and two equivalent O(3) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded in a rectangular see-saw-like geometry to one O(2), one O(3), and two equivalent O(1) atoms. In the second V site, V(2) is bonded to one O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted VO5 trigonal bipyramids that share  a cornercorner with one Mg(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, and edges with two equivalent V(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°. There are four inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Mg(1), one V(2), and two equivalent V(1) atoms to form OMg3V3 octahedra that share corners with two equivalent O(3)Mg4V square pyramids, corners with four equivalent O(2)Mg2V3 square pyramids, edges with four equivalent O(1)Mg3V3 octahedra, and edges with three equivalent O(3)Mg4V square pyramids. 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)Mg3V3 octahedra, corners with two equivalent O(3)Mg4V square pyramids, edges with two equivalent O(2)Mg2V3 square pyramids, and  a faceface with one O(3)Mg4V square pyramid. The corner-sharing octahedral tilt angles range from 46-49°. In the third O site, O(3) is bonded to two equivalent Mg(1), two equivalent Mg(2), and one V(1) atom to form OMg4V square pyramids that share corners with two equivalent O(1)Mg3V3 octahedra, corners with two equivalent O(2)Mg2V3 square pyramids, edges with three equivalent O(1)Mg3V3 octahedra, edges with two equivalent O(3)Mg4V square pyramids, and  a faceface with one O(2)Mg2V3 square pyramid. The corner-sharing octahedral tilt angles are 10°. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Mg(2), 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   2.925
_cell_length_b   8.003
_cell_length_c   8.072
_cell_angle_alpha   85.348
_cell_angle_beta   79.590
_cell_angle_gamma   80.139
_symmetry_Int_Tables_number   1
_cell_volume   182.877
_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  0.185  0.187  0.965  1.0
  Mg  Mg1  1  0.815  0.813  0.035  1.0
  Mg  Mg2  1  0.941  0.404  0.251  1.0
  Mg  Mg3  1  0.059  0.596  0.749  1.0
  V  V4  1  0.445  0.914  0.689  1.0
  V  V5  1  0.828  0.242  0.621  1.0
  V  V6  1  0.172  0.758  0.379  1.0
  V  V7  1  0.555  0.086  0.311  1.0
  O  O8  1  0.184  0.954  0.173  1.0
  O  O9  1  0.616  0.689  0.565  1.0
  O  O10  1  0.384  0.311  0.435  1.0
  O  O11  1  0.816  0.046  0.827  1.0
  O  O12  1  0.432  0.719  0.886  1.0
  O  O13  1  0.209  0.349  0.760  1.0
  O  O14  1  0.568  0.281  0.114  1.0
  O  O15  1  0.791  0.651  0.240  1.0
[/CIF]
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