The material described by MgVO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Mg(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. V(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 40-42°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1) and two equivalent V(1) atoms to form distorted corner-sharing OMg2V2 trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Mg(1) and two equivalent V(1) atoms. is represented by the CIF card [CIF]
data_MgVO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.093
_cell_length_b   5.250
_cell_length_c   7.450
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   199.178
_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  0.491  0.555  0.750  1.0
  Mg  Mg1  1  0.991  0.945  0.250  1.0
  Mg  Mg2  1  0.009  0.055  0.750  1.0
  Mg  Mg3  1  0.509  0.445  0.250  1.0
  V  V4  1  0.000  0.500  0.500  1.0
  V  V5  1  0.500  0.000  0.500  1.0
  V  V6  1  0.500  0.000  0.000  1.0
  V  V7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.375  0.062  0.250  1.0
  O  O9  1  0.875  0.438  0.750  1.0
  O  O10  1  0.125  0.562  0.250  1.0
  O  O11  1  0.625  0.938  0.750  1.0
  O  O12  1  0.177  0.806  0.936  1.0
  O  O13  1  0.677  0.694  0.064  1.0
  O  O14  1  0.323  0.306  0.564  1.0
  O  O15  1  0.823  0.194  0.436  1.0
  O  O16  1  0.177  0.806  0.564  1.0
  O  O17  1  0.677  0.694  0.436  1.0
  O  O18  1  0.823  0.194  0.064  1.0
  O  O19  1  0.323  0.306  0.936  1.0
[/CIF]
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The material described by MgVO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Mg(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. V(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 40-42°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1) and two equivalent V(1) atoms to form distorted corner-sharing OMg2V2 trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Mg(1) and two equivalent V(1) atoms. is represented by the CIF card [CIF]
data_MgVO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.093
_cell_length_b   5.250
_cell_length_c   7.450
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   199.178
_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  0.491  0.555  0.750  1.0
  Mg  Mg1  1  0.991  0.945  0.250  1.0
  Mg  Mg2  1  0.009  0.055  0.750  1.0
  Mg  Mg3  1  0.509  0.445  0.250  1.0
  V  V4  1  0.000  0.500  0.500  1.0
  V  V5  1  0.500  0.000  0.500  1.0
  V  V6  1  0.500  0.000  0.000  1.0
  V  V7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.375  0.062  0.250  1.0
  O  O9  1  0.875  0.438  0.750  1.0
  O  O10  1  0.125  0.562  0.250  1.0
  O  O11  1  0.625  0.938  0.750  1.0
  O  O12  1  0.177  0.806  0.936  1.0
  O  O13  1  0.677  0.694  0.064  1.0
  O  O14  1  0.323  0.306  0.564  1.0
  O  O15  1  0.823  0.194  0.436  1.0
  O  O16  1  0.177  0.806  0.564  1.0
  O  O17  1  0.677  0.694  0.436  1.0
  O  O18  1  0.823  0.194  0.064  1.0
  O  O19  1  0.323  0.306  0.936  1.0
[/CIF]
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