The crystal structure described by CaCr2O5 crystallizes in the orthorhombic Pmmn space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. Cr(1) is bonded to one O(1), one O(3), and three equivalent O(2) atoms to form a mixture of distorted edge and corner-sharing CrO5 trigonal bipyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and two equivalent Cr(1) atoms to form distorted corner-sharing OCa2Cr2 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1) and three equivalent Cr(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Cr(1) atom. is represented by the CIF card [CIF]
data_CaCr2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.626
_cell_length_b   4.992
_cell_length_c   11.437
_cell_angle_alpha   89.991
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   207.016
_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  0.750  0.866  0.250  1.0
  Ca  Ca1  1  0.250  0.134  0.750  1.0
  Cr  Cr2  1  0.250  0.405  0.096  1.0
  Cr  Cr3  1  0.750  0.595  0.904  1.0
  Cr  Cr4  1  0.750  0.595  0.596  1.0
  Cr  Cr5  1  0.250  0.405  0.404  1.0
  O  O6  1  0.750  0.446  0.750  1.0
  O  O7  1  0.250  0.554  0.250  1.0
  O  O8  1  0.750  0.535  0.075  1.0
  O  O9  1  0.250  0.465  0.925  1.0
  O  O10  1  0.750  0.535  0.425  1.0
  O  O11  1  0.250  0.465  0.575  1.0
  O  O12  1  0.250  0.069  0.371  1.0
  O  O13  1  0.750  0.931  0.629  1.0
  O  O14  1  0.750  0.931  0.871  1.0
  O  O15  1  0.250  0.069  0.129  1.0
[/CIF]
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The crystal structure described by CaCr2O5 crystallizes in the orthorhombic Pmmn space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. Cr(1) is bonded to one O(1), one O(3), and three equivalent O(2) atoms to form a mixture of distorted edge and corner-sharing CrO5 trigonal bipyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and two equivalent Cr(1) atoms to form distorted corner-sharing OCa2Cr2 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1) and three equivalent Cr(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Cr(1) atom. is represented by the CIF card [CIF]
data_CaCr2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.626
_cell_length_b   4.992
_cell_length_c   11.437
_cell_angle_alpha   89.991
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   207.016
_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  0.750  0.866  0.250  1.0
  Ca  Ca1  1  0.250  0.134  0.750  1.0
  Cr  Cr2  1  0.250  0.405  0.096  1.0
  Cr  Cr3  1  0.750  0.595  0.904  1.0
  Cr  Cr4  1  0.750  0.595  0.596  1.0
  Cr  Cr5  1  0.250  0.405  0.404  1.0
  O  O6  1  0.750  0.446  0.750  1.0
  O  O7  1  0.250  0.554  0.250  1.0
  O  O8  1  0.750  0.535  0.075  1.0
  O  O9  1  0.250  0.465  0.925  1.0
  O  O10  1  0.750  0.535  0.425  1.0
  O  O11  1  0.250  0.465  0.575  1.0
  O  O12  1  0.250  0.069  0.371  1.0
  O  O13  1  0.750  0.931  0.629  1.0
  O  O14  1  0.750  0.931  0.871  1.0
  O  O15  1  0.250  0.069  0.129  1.0
[/CIF]
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