The material structure described by CrO2 crystallizes in the trigonal R3m space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(2) and three equivalent O(1) atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-59°. In the second Cr site, Cr(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with three equivalent Cr(1)O4 tetrahedra and edges with four equivalent Cr(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Cr(1) and two equivalent Cr(2) atoms. In the second O site, O(2) is bonded in a distorted trigonal pyramidal geometry to one Cr(1) and three equivalent Cr(2) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to three equivalent Cr(2) atoms. In the fourth O site, O(4) is bonded in a water-like geometry to two equivalent Cr(2) atoms. is represented by the CIF file [CIF]
data_CrO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.794
_cell_length_b   5.794
_cell_length_c   5.794
_cell_angle_alpha   61.074
_cell_angle_beta   61.074
_cell_angle_gamma   61.074
_symmetry_Int_Tables_number   1
_cell_volume   140.848
_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  0.245  0.245  0.245  1.0
  Cr  Cr1  1  0.631  0.105  0.631  1.0
  Cr  Cr2  1  0.631  0.631  0.105  1.0
  Cr  Cr3  1  0.105  0.631  0.631  1.0
  O  O4  1  0.865  0.366  0.366  1.0
  O  O5  1  0.366  0.366  0.865  1.0
  O  O6  1  0.366  0.865  0.366  1.0
  O  O7  1  0.379  0.379  0.379  1.0
  O  O8  1  0.865  0.865  0.865  1.0
  O  O9  1  0.876  0.419  0.876  1.0
  O  O10  1  0.876  0.876  0.419  1.0
  O  O11  1  0.419  0.876  0.876  1.0
[/CIF]
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The material structure described by CrO2 crystallizes in the trigonal R3m space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(2) and three equivalent O(1) atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-59°. In the second Cr site, Cr(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with three equivalent Cr(1)O4 tetrahedra and edges with four equivalent Cr(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Cr(1) and two equivalent Cr(2) atoms. In the second O site, O(2) is bonded in a distorted trigonal pyramidal geometry to one Cr(1) and three equivalent Cr(2) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to three equivalent Cr(2) atoms. In the fourth O site, O(4) is bonded in a water-like geometry to two equivalent Cr(2) atoms. is represented by the CIF file [CIF]
data_CrO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.794
_cell_length_b   5.794
_cell_length_c   5.794
_cell_angle_alpha   61.074
_cell_angle_beta   61.074
_cell_angle_gamma   61.074
_symmetry_Int_Tables_number   1
_cell_volume   140.848
_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  0.245  0.245  0.245  1.0
  Cr  Cr1  1  0.631  0.105  0.631  1.0
  Cr  Cr2  1  0.631  0.631  0.105  1.0
  Cr  Cr3  1  0.105  0.631  0.631  1.0
  O  O4  1  0.865  0.366  0.366  1.0
  O  O5  1  0.366  0.366  0.865  1.0
  O  O6  1  0.366  0.865  0.366  1.0
  O  O7  1  0.379  0.379  0.379  1.0
  O  O8  1  0.865  0.865  0.865  1.0
  O  O9  1  0.876  0.419  0.876  1.0
  O  O10  1  0.876  0.876  0.419  1.0
  O  O11  1  0.419  0.876  0.876  1.0
[/CIF]
.