The crystal structure described by Ca2Cr2O5 crystallizes in the orthorhombic Pbam 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), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing CrO5 square pyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ca(1) and two equivalent Cr(1) atoms to form OCa4Cr2 octahedra that share corners with eight equivalent O(3)Ca4Cr2 octahedra, corners with eight equivalent O(2)Ca2Cr2 tetrahedra, edges with two equivalent O(1)Ca4Cr2 octahedra, edges with two equivalent O(2)Ca2Cr2 tetrahedra, and faces with four equivalent O(3)Ca4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 61-66°. In the second O site, O(2) is bonded to two equivalent Ca(1) and two equivalent Cr(1) atoms to form distorted OCa2Cr2 tetrahedra that share corners with four equivalent O(1)Ca4Cr2 octahedra, corners with four equivalent O(3)Ca4Cr2 octahedra, corners with four equivalent O(2)Ca2Cr2 tetrahedra,  an edgeedge with one O(1)Ca4Cr2 octahedra, and edges with four equivalent O(3)Ca4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 8-75°. In the third O site, O(3) is bonded to four equivalent Ca(1) and two equivalent Cr(1) atoms to form distorted OCa4Cr2 octahedra that share corners with four equivalent O(1)Ca4Cr2 octahedra, corners with six equivalent O(3)Ca4Cr2 octahedra, corners with four equivalent O(2)Ca2Cr2 tetrahedra, edges with four equivalent O(3)Ca4Cr2 octahedra, edges with four equivalent O(2)Ca2Cr2 tetrahedra, and faces with two equivalent O(1)Ca4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 6-66°. is represented by the CIF file [CIF]
data_Ca2Cr2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.929
_cell_length_b   5.432
_cell_length_c   10.277
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   219.349
_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  0.000  0.207  0.878  1.0
  Ca  Ca1  1  0.000  0.793  0.122  1.0
  Ca  Ca2  1  0.000  0.707  0.622  1.0
  Ca  Ca3  1  0.000  0.293  0.378  1.0
  Cr  Cr4  1  0.500  0.234  0.631  1.0
  Cr  Cr5  1  0.500  0.766  0.369  1.0
  Cr  Cr6  1  0.500  0.266  0.131  1.0
  Cr  Cr7  1  0.500  0.734  0.869  1.0
  O  O8  1  0.500  0.500  0.500  1.0
  O  O9  1  0.500  0.101  0.295  1.0
  O  O10  1  0.500  0.601  0.205  1.0
  O  O11  1  0.500  0.399  0.795  1.0
  O  O12  1  0.000  0.291  0.107  1.0
  O  O13  1  0.000  0.709  0.893  1.0
  O  O14  1  0.500  0.899  0.705  1.0
  O  O15  1  0.000  0.209  0.607  1.0
  O  O16  1  0.500  0.000  0.000  1.0
  O  O17  1  0.000  0.791  0.393  1.0
[/CIF]
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The crystal structure described by Ca2Cr2O5 crystallizes in the orthorhombic Pbam 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), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing CrO5 square pyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ca(1) and two equivalent Cr(1) atoms to form OCa4Cr2 octahedra that share corners with eight equivalent O(3)Ca4Cr2 octahedra, corners with eight equivalent O(2)Ca2Cr2 tetrahedra, edges with two equivalent O(1)Ca4Cr2 octahedra, edges with two equivalent O(2)Ca2Cr2 tetrahedra, and faces with four equivalent O(3)Ca4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 61-66°. In the second O site, O(2) is bonded to two equivalent Ca(1) and two equivalent Cr(1) atoms to form distorted OCa2Cr2 tetrahedra that share corners with four equivalent O(1)Ca4Cr2 octahedra, corners with four equivalent O(3)Ca4Cr2 octahedra, corners with four equivalent O(2)Ca2Cr2 tetrahedra,  an edgeedge with one O(1)Ca4Cr2 octahedra, and edges with four equivalent O(3)Ca4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 8-75°. In the third O site, O(3) is bonded to four equivalent Ca(1) and two equivalent Cr(1) atoms to form distorted OCa4Cr2 octahedra that share corners with four equivalent O(1)Ca4Cr2 octahedra, corners with six equivalent O(3)Ca4Cr2 octahedra, corners with four equivalent O(2)Ca2Cr2 tetrahedra, edges with four equivalent O(3)Ca4Cr2 octahedra, edges with four equivalent O(2)Ca2Cr2 tetrahedra, and faces with two equivalent O(1)Ca4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 6-66°. is represented by the CIF file [CIF]
data_Ca2Cr2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.929
_cell_length_b   5.432
_cell_length_c   10.277
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   219.349
_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  0.000  0.207  0.878  1.0
  Ca  Ca1  1  0.000  0.793  0.122  1.0
  Ca  Ca2  1  0.000  0.707  0.622  1.0
  Ca  Ca3  1  0.000  0.293  0.378  1.0
  Cr  Cr4  1  0.500  0.234  0.631  1.0
  Cr  Cr5  1  0.500  0.766  0.369  1.0
  Cr  Cr6  1  0.500  0.266  0.131  1.0
  Cr  Cr7  1  0.500  0.734  0.869  1.0
  O  O8  1  0.500  0.500  0.500  1.0
  O  O9  1  0.500  0.101  0.295  1.0
  O  O10  1  0.500  0.601  0.205  1.0
  O  O11  1  0.500  0.399  0.795  1.0
  O  O12  1  0.000  0.291  0.107  1.0
  O  O13  1  0.000  0.709  0.893  1.0
  O  O14  1  0.500  0.899  0.705  1.0
  O  O15  1  0.000  0.209  0.607  1.0
  O  O16  1  0.500  0.000  0.000  1.0
  O  O17  1  0.000  0.791  0.393  1.0
[/CIF]
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