The material structure described by Ca2Cr2O5 crystallizes in the orthorhombic Ima2 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(3), three equivalent O(2), and four equivalent O(1) atoms. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CrO6 octahedra that share corners with four equivalent Cr(1)O6 octahedra and corners with two equivalent Cr(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 14°. In the second Cr site, Cr(2) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form CrO4 tetrahedra that share corners with two equivalent Cr(1)O6 octahedra and corners with two equivalent Cr(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. 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 distorted OCa4Cr2 octahedra that share corners with two equivalent O(1)Ca4Cr2 octahedra, corners with four equivalent O(3)Ca2Cr2 tetrahedra, edges with two equivalent O(1)Ca4Cr2 octahedra, and faces with four equivalent O(1)Ca4Cr2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Cr(1), and one Cr(2) atom. In the third O site, O(3) is bonded to two equivalent Ca(1) and two equivalent Cr(2) atoms to form distorted OCa2Cr2 tetrahedra that share corners with eight equivalent O(1)Ca4Cr2 octahedra and corners with two equivalent O(3)Ca2Cr2 tetrahedra. The corner-sharing octahedral tilt angles range from 23-80°. is represented by the CIF file [CIF]
data_Ca2Cr2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.440
_cell_length_b   5.631
_cell_length_c   8.494
_cell_angle_alpha   109.356
_cell_angle_beta   108.676
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   230.906
_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  0.888  0.418  0.791  1.0
  Ca  Ca1  1  0.097  0.582  0.209  1.0
  Ca  Ca2  1  0.597  0.126  0.209  1.0
  Ca  Ca3  1  0.388  0.874  0.791  1.0
  Cr  Cr4  1  0.484  0.500  0.000  1.0
  Cr  Cr5  1  0.984  0.000  0.000  1.0
  Cr  Cr6  1  0.282  0.183  0.500  1.0
  Cr  Cr7  1  0.782  0.817  0.500  1.0
  O  O8  1  0.255  0.771  0.031  1.0
  O  O9  1  0.223  0.229  0.969  1.0
  O  O10  1  0.723  0.239  0.969  1.0
  O  O11  1  0.755  0.761  0.031  1.0
  O  O12  1  0.329  0.427  0.728  1.0
  O  O13  1  0.600  0.573  0.272  1.0
  O  O14  1  0.100  0.198  0.272  1.0
  O  O15  1  0.829  0.802  0.728  1.0
  O  O16  1  0.640  0.134  0.500  1.0
  O  O17  1  0.140  0.866  0.500  1.0
[/CIF]
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The material structure described by Ca2Cr2O5 crystallizes in the orthorhombic Ima2 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(3), three equivalent O(2), and four equivalent O(1) atoms. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CrO6 octahedra that share corners with four equivalent Cr(1)O6 octahedra and corners with two equivalent Cr(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 14°. In the second Cr site, Cr(2) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form CrO4 tetrahedra that share corners with two equivalent Cr(1)O6 octahedra and corners with two equivalent Cr(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. 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 distorted OCa4Cr2 octahedra that share corners with two equivalent O(1)Ca4Cr2 octahedra, corners with four equivalent O(3)Ca2Cr2 tetrahedra, edges with two equivalent O(1)Ca4Cr2 octahedra, and faces with four equivalent O(1)Ca4Cr2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Cr(1), and one Cr(2) atom. In the third O site, O(3) is bonded to two equivalent Ca(1) and two equivalent Cr(2) atoms to form distorted OCa2Cr2 tetrahedra that share corners with eight equivalent O(1)Ca4Cr2 octahedra and corners with two equivalent O(3)Ca2Cr2 tetrahedra. The corner-sharing octahedral tilt angles range from 23-80°. is represented by the CIF file [CIF]
data_Ca2Cr2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.440
_cell_length_b   5.631
_cell_length_c   8.494
_cell_angle_alpha   109.356
_cell_angle_beta   108.676
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   230.906
_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  0.888  0.418  0.791  1.0
  Ca  Ca1  1  0.097  0.582  0.209  1.0
  Ca  Ca2  1  0.597  0.126  0.209  1.0
  Ca  Ca3  1  0.388  0.874  0.791  1.0
  Cr  Cr4  1  0.484  0.500  0.000  1.0
  Cr  Cr5  1  0.984  0.000  0.000  1.0
  Cr  Cr6  1  0.282  0.183  0.500  1.0
  Cr  Cr7  1  0.782  0.817  0.500  1.0
  O  O8  1  0.255  0.771  0.031  1.0
  O  O9  1  0.223  0.229  0.969  1.0
  O  O10  1  0.723  0.239  0.969  1.0
  O  O11  1  0.755  0.761  0.031  1.0
  O  O12  1  0.329  0.427  0.728  1.0
  O  O13  1  0.600  0.573  0.272  1.0
  O  O14  1  0.100  0.198  0.272  1.0
  O  O15  1  0.829  0.802  0.728  1.0
  O  O16  1  0.640  0.134  0.500  1.0
  O  O17  1  0.140  0.866  0.500  1.0
[/CIF]
.