The crystal structure described by CaCr2O6 crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(11), one O(12), one O(2), one O(4), one O(5), one O(7), one O(8), and one O(9) atom. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(3), one O(6), one O(7), and one O(8) atom. There are four inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 6-coordinate geometry to one O(10), one O(2), one O(3), one O(7), one O(8), and one O(9) atom. In the second Cr site, Cr(2) is bonded to one O(1), one O(10), one O(4), one O(7), one O(8), and one O(9) atom to form distorted corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles range from 4-32°. In the third Cr site, Cr(3) is bonded to one O(1), one O(11), one O(12), one O(4), one O(5), and one O(6) atom to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles range from 4-32°. In the fourth Cr site, Cr(4) is bonded to one O(11), one O(12), one O(2), one O(3), one O(5), and one O(6) atom to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles range from 13-29°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(2), one Cr(2), and one Cr(3) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Cr(1), and one Cr(4) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(2), one Cr(1), and one Cr(4) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one Cr(2), and one Cr(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ca(1), one Cr(3), and one Cr(4) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ca(2), one Cr(3), and one Cr(4) atom. In the seventh O site, O(7) is bonded in a 1-coordinate geometry to one Ca(1), one Ca(2), one Cr(1), and one Cr(2) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Ca(1), one Ca(2), one Cr(1), and one Cr(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Ca(1), one Cr(1), and one Cr(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Ca(2), one Cr(1), and one Cr(2) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Ca(2), one Cr(3), and one Cr(4) atom. In the twelfth O site, O(12) is bonded in a distorted square co-planar geometry to one Ca(1), one Ca(2), one Cr(3), and one Cr(4) atom. is represented by the CIF card [CIF]
data_CaCr2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.333
_cell_length_b   5.387
_cell_length_c   7.372
_cell_angle_alpha   90.243
_cell_angle_beta   90.109
_cell_angle_gamma   90.450
_symmetry_Int_Tables_number   1
_cell_volume   211.794
_cell_formula_units_Z   2
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
  Ca  Ca0  1  0.490  0.546  0.738  1.0
  Ca  Ca1  1  0.985  0.952  0.260  1.0
  Cr  Cr2  1  0.449  0.018  0.991  1.0
  Cr  Cr3  1  0.958  0.483  0.009  1.0
  Cr  Cr4  1  0.974  0.492  0.499  1.0
  Cr  Cr5  1  0.481  0.015  0.498  1.0
  O  O6  1  0.061  0.508  0.249  1.0
  O  O7  1  0.565  0.996  0.770  1.0
  O  O8  1  0.451  0.012  0.233  1.0
  O  O9  1  0.953  0.489  0.751  1.0
  O  O10  1  0.294  0.285  0.532  1.0
  O  O11  1  0.794  0.211  0.469  1.0
  O  O12  1  0.232  0.790  0.970  1.0
  O  O13  1  0.740  0.712  0.029  1.0
  O  O14  1  0.293  0.286  0.966  1.0
  O  O15  1  0.802  0.210  0.035  1.0
  O  O16  1  0.729  0.714  0.474  1.0
  O  O17  1  0.232  0.782  0.528  1.0
[/CIF]
.
The crystal structure described by CaCr2O6 crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(11), one O(12), one O(2), one O(4), one O(5), one O(7), one O(8), and one O(9) atom. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(3), one O(6), one O(7), and one O(8) atom. There are four inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 6-coordinate geometry to one O(10), one O(2), one O(3), one O(7), one O(8), and one O(9) atom. In the second Cr site, Cr(2) is bonded to one O(1), one O(10), one O(4), one O(7), one O(8), and one O(9) atom to form distorted corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles range from 4-32°. In the third Cr site, Cr(3) is bonded to one O(1), one O(11), one O(12), one O(4), one O(5), and one O(6) atom to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles range from 4-32°. In the fourth Cr site, Cr(4) is bonded to one O(11), one O(12), one O(2), one O(3), one O(5), and one O(6) atom to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles range from 13-29°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(2), one Cr(2), and one Cr(3) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Cr(1), and one Cr(4) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(2), one Cr(1), and one Cr(4) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one Cr(2), and one Cr(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ca(1), one Cr(3), and one Cr(4) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ca(2), one Cr(3), and one Cr(4) atom. In the seventh O site, O(7) is bonded in a 1-coordinate geometry to one Ca(1), one Ca(2), one Cr(1), and one Cr(2) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Ca(1), one Ca(2), one Cr(1), and one Cr(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Ca(1), one Cr(1), and one Cr(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Ca(2), one Cr(1), and one Cr(2) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Ca(2), one Cr(3), and one Cr(4) atom. In the twelfth O site, O(12) is bonded in a distorted square co-planar geometry to one Ca(1), one Ca(2), one Cr(3), and one Cr(4) atom. is represented by the CIF card [CIF]
data_CaCr2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.333
_cell_length_b   5.387
_cell_length_c   7.372
_cell_angle_alpha   90.243
_cell_angle_beta   90.109
_cell_angle_gamma   90.450
_symmetry_Int_Tables_number   1
_cell_volume   211.794
_cell_formula_units_Z   2
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
  Ca  Ca0  1  0.490  0.546  0.738  1.0
  Ca  Ca1  1  0.985  0.952  0.260  1.0
  Cr  Cr2  1  0.449  0.018  0.991  1.0
  Cr  Cr3  1  0.958  0.483  0.009  1.0
  Cr  Cr4  1  0.974  0.492  0.499  1.0
  Cr  Cr5  1  0.481  0.015  0.498  1.0
  O  O6  1  0.061  0.508  0.249  1.0
  O  O7  1  0.565  0.996  0.770  1.0
  O  O8  1  0.451  0.012  0.233  1.0
  O  O9  1  0.953  0.489  0.751  1.0
  O  O10  1  0.294  0.285  0.532  1.0
  O  O11  1  0.794  0.211  0.469  1.0
  O  O12  1  0.232  0.790  0.970  1.0
  O  O13  1  0.740  0.712  0.029  1.0
  O  O14  1  0.293  0.286  0.966  1.0
  O  O15  1  0.802  0.210  0.035  1.0
  O  O16  1  0.729  0.714  0.474  1.0
  O  O17  1  0.232  0.782  0.528  1.0
[/CIF]
.