The crystal structure described by MgCr2O6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form MgO4 tetrahedra that share corners with two equivalent Cr(1)O4 tetrahedra and corners with three equivalent Cr(2)O4 tetrahedra. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form CrO4 tetrahedra that share corners with two equivalent Mg(1)O4 tetrahedra and corners with two equivalent Cr(2)O4 tetrahedra. In the second Cr site, Cr(2) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form CrO4 tetrahedra that share corners with two equivalent Cr(1)O4 tetrahedra and corners with three equivalent Mg(1)O4 tetrahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Mg(1) and one Cr(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mg(1) and one Cr(2) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mg(1), one Cr(1), and one Cr(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Cr(1) and one Cr(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Mg(1) and one Cr(2) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one Cr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgCr2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.454
_cell_length_b   5.951
_cell_length_c   5.570
_cell_angle_alpha   90.854
_cell_angle_beta   85.541
_cell_angle_gamma   122.166
_symmetry_Int_Tables_number   1
_cell_volume   152.490
_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  0.110  0.854  0.914  1.0
  Cr  Cr1  1  0.556  0.822  0.259  1.0
  Cr  Cr2  1  0.798  0.188  0.746  1.0
  O  O3  1  0.863  0.825  0.206  1.0
  O  O4  1  0.050  0.113  0.749  1.0
  O  O5  1  0.517  0.985  0.988  1.0
  O  O6  1  0.572  0.034  0.503  1.0
  O  O7  1  0.893  0.502  0.776  1.0
  O  O8  1  0.254  0.538  0.286  1.0
[/CIF]
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The crystal structure described by MgCr2O6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form MgO4 tetrahedra that share corners with two equivalent Cr(1)O4 tetrahedra and corners with three equivalent Cr(2)O4 tetrahedra. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form CrO4 tetrahedra that share corners with two equivalent Mg(1)O4 tetrahedra and corners with two equivalent Cr(2)O4 tetrahedra. In the second Cr site, Cr(2) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form CrO4 tetrahedra that share corners with two equivalent Cr(1)O4 tetrahedra and corners with three equivalent Mg(1)O4 tetrahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Mg(1) and one Cr(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mg(1) and one Cr(2) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mg(1), one Cr(1), and one Cr(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Cr(1) and one Cr(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Mg(1) and one Cr(2) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one Cr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgCr2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.454
_cell_length_b   5.951
_cell_length_c   5.570
_cell_angle_alpha   90.854
_cell_angle_beta   85.541
_cell_angle_gamma   122.166
_symmetry_Int_Tables_number   1
_cell_volume   152.490
_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  0.110  0.854  0.914  1.0
  Cr  Cr1  1  0.556  0.822  0.259  1.0
  Cr  Cr2  1  0.798  0.188  0.746  1.0
  O  O3  1  0.863  0.825  0.206  1.0
  O  O4  1  0.050  0.113  0.749  1.0
  O  O5  1  0.517  0.985  0.988  1.0
  O  O6  1  0.572  0.034  0.503  1.0
  O  O7  1  0.893  0.502  0.776  1.0
  O  O8  1  0.254  0.538  0.286  1.0
[/CIF]
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