The crystal structure described by MgCoO3 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. Co(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 40-41°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1) and two equivalent Co(1) atoms to form corner-sharing OMg2Co2 trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Mg(1) and two equivalent Co(1) atoms. is represented by the CIF file [CIF]
data_MgCoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.927
_cell_length_b   5.146
_cell_length_c   7.191
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   182.337
_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  0.485  0.568  0.750  1.0
  Mg  Mg1  1  0.985  0.932  0.250  1.0
  Mg  Mg2  1  0.015  0.068  0.750  1.0
  Mg  Mg3  1  0.515  0.432  0.250  1.0
  Co  Co4  1  0.000  0.500  0.500  1.0
  Co  Co5  1  0.500  0.000  0.500  1.0
  Co  Co6  1  0.500  0.000  0.000  1.0
  Co  Co7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.376  0.054  0.250  1.0
  O  O9  1  0.876  0.446  0.750  1.0
  O  O10  1  0.124  0.554  0.250  1.0
  O  O11  1  0.624  0.946  0.750  1.0
  O  O12  1  0.187  0.812  0.936  1.0
  O  O13  1  0.687  0.688  0.064  1.0
  O  O14  1  0.313  0.312  0.564  1.0
  O  O15  1  0.813  0.188  0.436  1.0
  O  O16  1  0.187  0.812  0.564  1.0
  O  O17  1  0.687  0.688  0.436  1.0
  O  O18  1  0.813  0.188  0.064  1.0
  O  O19  1  0.313  0.312  0.936  1.0
[/CIF]
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The crystal structure described by MgCoO3 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. Co(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 40-41°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1) and two equivalent Co(1) atoms to form corner-sharing OMg2Co2 trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Mg(1) and two equivalent Co(1) atoms. is represented by the CIF file [CIF]
data_MgCoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.927
_cell_length_b   5.146
_cell_length_c   7.191
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   182.337
_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  0.485  0.568  0.750  1.0
  Mg  Mg1  1  0.985  0.932  0.250  1.0
  Mg  Mg2  1  0.015  0.068  0.750  1.0
  Mg  Mg3  1  0.515  0.432  0.250  1.0
  Co  Co4  1  0.000  0.500  0.500  1.0
  Co  Co5  1  0.500  0.000  0.500  1.0
  Co  Co6  1  0.500  0.000  0.000  1.0
  Co  Co7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.376  0.054  0.250  1.0
  O  O9  1  0.876  0.446  0.750  1.0
  O  O10  1  0.124  0.554  0.250  1.0
  O  O11  1  0.624  0.946  0.750  1.0
  O  O12  1  0.187  0.812  0.936  1.0
  O  O13  1  0.687  0.688  0.064  1.0
  O  O14  1  0.313  0.312  0.564  1.0
  O  O15  1  0.813  0.188  0.436  1.0
  O  O16  1  0.187  0.812  0.564  1.0
  O  O17  1  0.687  0.688  0.436  1.0
  O  O18  1  0.813  0.188  0.064  1.0
  O  O19  1  0.313  0.312  0.936  1.0
[/CIF]
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