The material structure described by Mg2Cr3O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), and four equivalent O(3) atoms. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form edge-sharing CrO6 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form edge-sharing CrO6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1) and two equivalent Cr(2) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Cr(1), and two equivalent Cr(2) atoms. In the third O site, O(3) is bonded to two equivalent Mg(1), one Cr(1), and one Cr(2) atom to form a mixture of distorted corner and edge-sharing OMg2Cr2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg2Cr3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.925
_cell_length_b   5.925
_cell_length_c   4.941
_cell_angle_alpha   71.918
_cell_angle_beta   71.918
_cell_angle_gamma   59.340
_symmetry_Int_Tables_number   1
_cell_volume   139.368
_cell_formula_units_Z   1
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  0.726  0.726  0.341  1.0
  Mg  Mg1  1  0.274  0.274  0.659  1.0
  Cr  Cr2  1  0.000  0.000  0.500  1.0
  Cr  Cr3  1  0.739  0.261  0.000  1.0
  Cr  Cr4  1  0.261  0.739  0.000  1.0
  O  O5  1  0.395  0.395  0.923  1.0
  O  O6  1  0.605  0.605  0.077  1.0
  O  O7  1  0.891  0.891  0.924  1.0
  O  O8  1  0.109  0.109  0.076  1.0
  O  O9  1  0.340  0.887  0.591  1.0
  O  O10  1  0.887  0.340  0.591  1.0
  O  O11  1  0.113  0.660  0.409  1.0
  O  O12  1  0.660  0.113  0.409  1.0
[/CIF]
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The material structure described by Mg2Cr3O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), and four equivalent O(3) atoms. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form edge-sharing CrO6 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form edge-sharing CrO6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1) and two equivalent Cr(2) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Cr(1), and two equivalent Cr(2) atoms. In the third O site, O(3) is bonded to two equivalent Mg(1), one Cr(1), and one Cr(2) atom to form a mixture of distorted corner and edge-sharing OMg2Cr2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg2Cr3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.925
_cell_length_b   5.925
_cell_length_c   4.941
_cell_angle_alpha   71.918
_cell_angle_beta   71.918
_cell_angle_gamma   59.340
_symmetry_Int_Tables_number   1
_cell_volume   139.368
_cell_formula_units_Z   1
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  0.726  0.726  0.341  1.0
  Mg  Mg1  1  0.274  0.274  0.659  1.0
  Cr  Cr2  1  0.000  0.000  0.500  1.0
  Cr  Cr3  1  0.739  0.261  0.000  1.0
  Cr  Cr4  1  0.261  0.739  0.000  1.0
  O  O5  1  0.395  0.395  0.923  1.0
  O  O6  1  0.605  0.605  0.077  1.0
  O  O7  1  0.891  0.891  0.924  1.0
  O  O8  1  0.109  0.109  0.076  1.0
  O  O9  1  0.340  0.887  0.591  1.0
  O  O10  1  0.887  0.340  0.591  1.0
  O  O11  1  0.113  0.660  0.409  1.0
  O  O12  1  0.660  0.113  0.409  1.0
[/CIF]
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