The crystal structure described by CrO2 crystallizes in the triclinic P1 space group. There are twelve inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(2), one O(3), one O(4), one O(6), one O(7), and one O(8) atom to form distorted CrO6 octahedra that share  a cornercorner with one Cr(12)O4 tetrahedra,  an edgeedge with one Cr(3)O6 octahedra, edges with two equivalent Cr(4)O6 octahedra, and edges with two equivalent Cr(6)O6 octahedra. In the second Cr site, Cr(2) is bonded to one O(10), one O(15), one O(16), one O(20), one O(5), and one O(9) atom to form edge-sharing CrO6 octahedra. In the third Cr site, Cr(3) is bonded to one O(11), one O(12), one O(5), one O(6), one O(8), and one O(9) atom to form edge-sharing CrO6 octahedra. In the fourth Cr site, Cr(4) is bonded to one O(1), one O(12), one O(3), one O(4), one O(6), and one O(7) atom to form distorted CrO6 octahedra that share  a cornercorner with one Cr(12)O4 tetrahedra,  an edgeedge with one Cr(3)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with two equivalent Cr(6)O6 octahedra. In the fifth Cr site, Cr(5) is bonded to one O(10), one O(11), one O(14), one O(15), one O(16), and one O(9) atom to form edge-sharing CrO6 octahedra. In the sixth Cr site, Cr(6) is bonded to one O(1), one O(12), one O(2), one O(3), one O(7), and one O(8) atom to form CrO6 octahedra that share  a cornercorner with one Cr(12)O4 tetrahedra,  an edgeedge with one Cr(3)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with two equivalent Cr(4)O6 octahedra. In the seventh Cr site, Cr(7) is bonded to one O(13), one O(14), one O(16), one O(18), one O(19), and one O(20) atom to form edge-sharing CrO6 octahedra. In the eighth Cr site, Cr(8) is bonded to one O(10), one O(11), one O(14), one O(15), one O(20), and one O(5) atom to form edge-sharing CrO6 octahedra. In the ninth Cr site, Cr(9) is bonded to one O(17), one O(18), one O(19), one O(21), one O(22), and one O(23) atom to form CrO6 octahedra that share corners with two equivalent Cr(12)O4 tetrahedra,  an edgeedge with one Cr(7)O6 octahedra, edges with two equivalent Cr(10)O6 octahedra, and edges with two equivalent Cr(11)O6 octahedra. In the tenth Cr site, Cr(10) is bonded to one O(13), one O(17), one O(19), one O(21), one O(23), and one O(24) atom to form CrO6 octahedra that share corners with two equivalent Cr(12)O4 tetrahedra,  an edgeedge with one Cr(7)O6 octahedra, edges with two equivalent Cr(11)O6 octahedra, and edges with two equivalent Cr(9)O6 octahedra. In the eleventh Cr site, Cr(11) is bonded to one O(13), one O(17), one O(18), one O(22), one O(23), and one O(24) atom to form CrO6 octahedra that share corners with two equivalent Cr(12)O4 tetrahedra,  an edgeedge with one Cr(7)O6 octahedra, edges with two equivalent Cr(10)O6 octahedra, and edges with two equivalent Cr(9)O6 octahedra. In the twelfth Cr site, Cr(12) is bonded to one O(21), one O(22), one O(24), and one O(7) atom to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-57°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Cr(4) and one Cr(6) atom. In the second O site, O(2) is bonded in a water-like geometry to one Cr(1) and one Cr(6) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Cr(1), one Cr(4), and one Cr(6) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one Cr(1) and one Cr(4) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Cr(2), one Cr(3), and one Cr(8) atom. In the sixth O site, O(6) is bonded in a trigonal non-coplanar geometry to one Cr(1), one Cr(3), and one Cr(4) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Cr(1), one Cr(12), one Cr(4), and one Cr(6) atom. In the eighth O site, O(8) is bonded in a trigonal non-coplanar geometry to one Cr(1), one Cr(3), and one Cr(6) atom. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Cr(2), one Cr(3), and one Cr(5) atom. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one Cr(2), one Cr(5), and one Cr(8) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal non-coplanar geometry to one Cr(3), one Cr(5), and one Cr(8) atom. In the twelfth O site, O(12) is bonded in a trigonal non-coplanar geometry to one Cr(3), one Cr(4), and one Cr(6) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal non-coplanar geometry to one Cr(10), one Cr(11), and one Cr(7) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal non-coplanar geometry to one Cr(5), one Cr(7), and one Cr(8) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal non-coplanar geometry to one Cr(2), one Cr(5), and one Cr(8) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal non-coplanar geometry to one Cr(2), one Cr(5), and one Cr(7) atom. In the seventeenth O site, O(17) is bonded in a distorted T-shaped geometry to one Cr(10), one Cr(11), and one Cr(9) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal non-coplanar geometry to one Cr(11), one Cr(7), and one Cr(9) atom. In the nineteenth O site, O(19) is bonded in a distorted T-shaped geometry to one Cr(10), one Cr(7), and one Cr(9) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal non-coplanar geometry to one Cr(2), one Cr(7), and one Cr(8) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal planar geometry to one Cr(10), one Cr(12), and one Cr(9) atom. In the twenty-second O site, O(22) is bonded in a distorted trigonal planar geometry to one Cr(11), one Cr(12), and one Cr(9) atom. In the twenty-third O site, O(23) is bonded in a trigonal non-coplanar geometry to one Cr(10), one Cr(11), and one Cr(9) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal planar geometry to one Cr(10), one Cr(11), and one Cr(12) atom. is represented by the CIF card [CIF]
data_CrO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.944
_cell_length_b   5.950
_cell_length_c   17.675
_cell_angle_alpha   59.624
_cell_angle_beta   59.743
_cell_angle_gamma   59.995
_symmetry_Int_Tables_number   1
_cell_volume   439.833
_cell_formula_units_Z   12
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  0.492  0.492  0.166  1.0
  Cr  Cr1  1  0.002  0.501  0.498  1.0
  Cr  Cr2  1  0.504  0.501  0.331  1.0
  Cr  Cr3  1  0.492  0.017  0.166  1.0
  Cr  Cr4  1  0.501  0.501  0.499  1.0
  Cr  Cr5  1  0.018  0.493  0.166  1.0
  Cr  Cr6  1  0.502  0.505  0.664  1.0
  Cr  Cr7  1  0.501  0.002  0.498  1.0
  Cr  Cr8  1  0.497  0.496  0.833  1.0
  Cr  Cr9  1  0.498  0.011  0.831  1.0
  Cr  Cr10  1  0.006  0.495  0.834  1.0
  Cr  Cr11  1  0.881  0.878  0.954  1.0
  O  O12  1  0.236  0.236  0.106  1.0
  O  O13  1  0.236  0.709  0.106  1.0
  O  O14  1  0.262  0.261  0.239  1.0
  O  O15  1  0.708  0.236  0.106  1.0
  O  O16  1  0.270  0.269  0.422  1.0
  O  O17  1  0.315  0.729  0.242  1.0
  O  O18  1  0.750  0.751  0.082  1.0
  O  O19  1  0.730  0.313  0.242  1.0
  O  O20  1  0.271  0.694  0.421  1.0
  O  O21  1  0.268  0.269  0.565  1.0
  O  O22  1  0.696  0.268  0.423  1.0
  O  O23  1  0.731  0.729  0.242  1.0
  O  O24  1  0.271  0.275  0.753  1.0
  O  O25  1  0.305  0.735  0.575  1.0
  O  O26  1  0.734  0.733  0.433  1.0
  O  O27  1  0.733  0.306  0.576  1.0
  O  O28  1  0.266  0.262  0.903  1.0
  O  O29  1  0.270  0.698  0.753  1.0
  O  O30  1  0.698  0.273  0.753  1.0
  O  O31  1  0.734  0.735  0.575  1.0
  O  O32  1  0.246  0.768  0.906  1.0
  O  O33  1  0.769  0.246  0.905  1.0
  O  O34  1  0.717  0.722  0.780  1.0
  O  O35  1  0.768  0.768  0.906  1.0
[/CIF]
.
The crystal structure described by CrO2 crystallizes in the triclinic P1 space group. There are twelve inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(2), one O(3), one O(4), one O(6), one O(7), and one O(8) atom to form distorted CrO6 octahedra that share  a cornercorner with one Cr(12)O4 tetrahedra,  an edgeedge with one Cr(3)O6 octahedra, edges with two equivalent Cr(4)O6 octahedra, and edges with two equivalent Cr(6)O6 octahedra. In the second Cr site, Cr(2) is bonded to one O(10), one O(15), one O(16), one O(20), one O(5), and one O(9) atom to form edge-sharing CrO6 octahedra. In the third Cr site, Cr(3) is bonded to one O(11), one O(12), one O(5), one O(6), one O(8), and one O(9) atom to form edge-sharing CrO6 octahedra. In the fourth Cr site, Cr(4) is bonded to one O(1), one O(12), one O(3), one O(4), one O(6), and one O(7) atom to form distorted CrO6 octahedra that share  a cornercorner with one Cr(12)O4 tetrahedra,  an edgeedge with one Cr(3)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with two equivalent Cr(6)O6 octahedra. In the fifth Cr site, Cr(5) is bonded to one O(10), one O(11), one O(14), one O(15), one O(16), and one O(9) atom to form edge-sharing CrO6 octahedra. In the sixth Cr site, Cr(6) is bonded to one O(1), one O(12), one O(2), one O(3), one O(7), and one O(8) atom to form CrO6 octahedra that share  a cornercorner with one Cr(12)O4 tetrahedra,  an edgeedge with one Cr(3)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with two equivalent Cr(4)O6 octahedra. In the seventh Cr site, Cr(7) is bonded to one O(13), one O(14), one O(16), one O(18), one O(19), and one O(20) atom to form edge-sharing CrO6 octahedra. In the eighth Cr site, Cr(8) is bonded to one O(10), one O(11), one O(14), one O(15), one O(20), and one O(5) atom to form edge-sharing CrO6 octahedra. In the ninth Cr site, Cr(9) is bonded to one O(17), one O(18), one O(19), one O(21), one O(22), and one O(23) atom to form CrO6 octahedra that share corners with two equivalent Cr(12)O4 tetrahedra,  an edgeedge with one Cr(7)O6 octahedra, edges with two equivalent Cr(10)O6 octahedra, and edges with two equivalent Cr(11)O6 octahedra. In the tenth Cr site, Cr(10) is bonded to one O(13), one O(17), one O(19), one O(21), one O(23), and one O(24) atom to form CrO6 octahedra that share corners with two equivalent Cr(12)O4 tetrahedra,  an edgeedge with one Cr(7)O6 octahedra, edges with two equivalent Cr(11)O6 octahedra, and edges with two equivalent Cr(9)O6 octahedra. In the eleventh Cr site, Cr(11) is bonded to one O(13), one O(17), one O(18), one O(22), one O(23), and one O(24) atom to form CrO6 octahedra that share corners with two equivalent Cr(12)O4 tetrahedra,  an edgeedge with one Cr(7)O6 octahedra, edges with two equivalent Cr(10)O6 octahedra, and edges with two equivalent Cr(9)O6 octahedra. In the twelfth Cr site, Cr(12) is bonded to one O(21), one O(22), one O(24), and one O(7) atom to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-57°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Cr(4) and one Cr(6) atom. In the second O site, O(2) is bonded in a water-like geometry to one Cr(1) and one Cr(6) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Cr(1), one Cr(4), and one Cr(6) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one Cr(1) and one Cr(4) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Cr(2), one Cr(3), and one Cr(8) atom. In the sixth O site, O(6) is bonded in a trigonal non-coplanar geometry to one Cr(1), one Cr(3), and one Cr(4) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Cr(1), one Cr(12), one Cr(4), and one Cr(6) atom. In the eighth O site, O(8) is bonded in a trigonal non-coplanar geometry to one Cr(1), one Cr(3), and one Cr(6) atom. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Cr(2), one Cr(3), and one Cr(5) atom. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one Cr(2), one Cr(5), and one Cr(8) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal non-coplanar geometry to one Cr(3), one Cr(5), and one Cr(8) atom. In the twelfth O site, O(12) is bonded in a trigonal non-coplanar geometry to one Cr(3), one Cr(4), and one Cr(6) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal non-coplanar geometry to one Cr(10), one Cr(11), and one Cr(7) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal non-coplanar geometry to one Cr(5), one Cr(7), and one Cr(8) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal non-coplanar geometry to one Cr(2), one Cr(5), and one Cr(8) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal non-coplanar geometry to one Cr(2), one Cr(5), and one Cr(7) atom. In the seventeenth O site, O(17) is bonded in a distorted T-shaped geometry to one Cr(10), one Cr(11), and one Cr(9) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal non-coplanar geometry to one Cr(11), one Cr(7), and one Cr(9) atom. In the nineteenth O site, O(19) is bonded in a distorted T-shaped geometry to one Cr(10), one Cr(7), and one Cr(9) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal non-coplanar geometry to one Cr(2), one Cr(7), and one Cr(8) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal planar geometry to one Cr(10), one Cr(12), and one Cr(9) atom. In the twenty-second O site, O(22) is bonded in a distorted trigonal planar geometry to one Cr(11), one Cr(12), and one Cr(9) atom. In the twenty-third O site, O(23) is bonded in a trigonal non-coplanar geometry to one Cr(10), one Cr(11), and one Cr(9) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal planar geometry to one Cr(10), one Cr(11), and one Cr(12) atom. is represented by the CIF card [CIF]
data_CrO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.944
_cell_length_b   5.950
_cell_length_c   17.675
_cell_angle_alpha   59.624
_cell_angle_beta   59.743
_cell_angle_gamma   59.995
_symmetry_Int_Tables_number   1
_cell_volume   439.833
_cell_formula_units_Z   12
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  0.492  0.492  0.166  1.0
  Cr  Cr1  1  0.002  0.501  0.498  1.0
  Cr  Cr2  1  0.504  0.501  0.331  1.0
  Cr  Cr3  1  0.492  0.017  0.166  1.0
  Cr  Cr4  1  0.501  0.501  0.499  1.0
  Cr  Cr5  1  0.018  0.493  0.166  1.0
  Cr  Cr6  1  0.502  0.505  0.664  1.0
  Cr  Cr7  1  0.501  0.002  0.498  1.0
  Cr  Cr8  1  0.497  0.496  0.833  1.0
  Cr  Cr9  1  0.498  0.011  0.831  1.0
  Cr  Cr10  1  0.006  0.495  0.834  1.0
  Cr  Cr11  1  0.881  0.878  0.954  1.0
  O  O12  1  0.236  0.236  0.106  1.0
  O  O13  1  0.236  0.709  0.106  1.0
  O  O14  1  0.262  0.261  0.239  1.0
  O  O15  1  0.708  0.236  0.106  1.0
  O  O16  1  0.270  0.269  0.422  1.0
  O  O17  1  0.315  0.729  0.242  1.0
  O  O18  1  0.750  0.751  0.082  1.0
  O  O19  1  0.730  0.313  0.242  1.0
  O  O20  1  0.271  0.694  0.421  1.0
  O  O21  1  0.268  0.269  0.565  1.0
  O  O22  1  0.696  0.268  0.423  1.0
  O  O23  1  0.731  0.729  0.242  1.0
  O  O24  1  0.271  0.275  0.753  1.0
  O  O25  1  0.305  0.735  0.575  1.0
  O  O26  1  0.734  0.733  0.433  1.0
  O  O27  1  0.733  0.306  0.576  1.0
  O  O28  1  0.266  0.262  0.903  1.0
  O  O29  1  0.270  0.698  0.753  1.0
  O  O30  1  0.698  0.273  0.753  1.0
  O  O31  1  0.734  0.735  0.575  1.0
  O  O32  1  0.246  0.768  0.906  1.0
  O  O33  1  0.769  0.246  0.905  1.0
  O  O34  1  0.717  0.722  0.780  1.0
  O  O35  1  0.768  0.768  0.906  1.0
[/CIF]
.