The compound described by CrO2 crystallizes in the orthorhombic Imma space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-56°. In the second Cr site, Cr(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Cr(1)O4 tetrahedra and edges with two equivalent Cr(2)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cr(1) and one Cr(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Cr(1) and two equivalent Cr(2) atoms. is represented by the CIF card [CIF]
data_CrO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.758
_cell_length_b   5.758
_cell_length_c   6.145
_cell_angle_alpha   57.753
_cell_angle_beta   57.753
_cell_angle_gamma   60.052
_symmetry_Int_Tables_number   1
_cell_volume   139.052
_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
  Cr  Cr0  1  0.006  0.006  0.994  1.0
  Cr  Cr1  1  0.244  0.244  0.256  1.0
  Cr  Cr2  1  0.625  0.625  0.125  1.0
  Cr  Cr3  1  0.625  0.625  0.625  1.0
  O  O4  1  0.372  0.372  0.353  1.0
  O  O5  1  0.393  0.857  0.375  1.0
  O  O6  1  0.372  0.372  0.904  1.0
  O  O7  1  0.857  0.393  0.375  1.0
  O  O8  1  0.393  0.857  0.875  1.0
  O  O9  1  0.857  0.393  0.875  1.0
  O  O10  1  0.878  0.878  0.346  1.0
  O  O11  1  0.878  0.878  0.897  1.0
[/CIF]
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The compound described by CrO2 crystallizes in the orthorhombic Imma space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-56°. In the second Cr site, Cr(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Cr(1)O4 tetrahedra and edges with two equivalent Cr(2)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cr(1) and one Cr(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Cr(1) and two equivalent Cr(2) atoms. is represented by the CIF card [CIF]
data_CrO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.758
_cell_length_b   5.758
_cell_length_c   6.145
_cell_angle_alpha   57.753
_cell_angle_beta   57.753
_cell_angle_gamma   60.052
_symmetry_Int_Tables_number   1
_cell_volume   139.052
_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
  Cr  Cr0  1  0.006  0.006  0.994  1.0
  Cr  Cr1  1  0.244  0.244  0.256  1.0
  Cr  Cr2  1  0.625  0.625  0.125  1.0
  Cr  Cr3  1  0.625  0.625  0.625  1.0
  O  O4  1  0.372  0.372  0.353  1.0
  O  O5  1  0.393  0.857  0.375  1.0
  O  O6  1  0.372  0.372  0.904  1.0
  O  O7  1  0.857  0.393  0.375  1.0
  O  O8  1  0.393  0.857  0.875  1.0
  O  O9  1  0.857  0.393  0.875  1.0
  O  O10  1  0.878  0.878  0.346  1.0
  O  O11  1  0.878  0.878  0.897  1.0
[/CIF]
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