The material structure described by CaCr2O5 crystallizes in the orthorhombic Cmcm space group. Ca(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted CaO6 octahedra that share corners with two equivalent Ca(1)O6 octahedra, corners with four equivalent Cr(1)O5 trigonal bipyramids, and edges with four equivalent Cr(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. Cr(1) is bonded to one O(1), one O(3), and three equivalent O(2) atoms to form distorted CrO5 trigonal bipyramids that share corners with two equivalent Ca(1)O6 octahedra, corners with three equivalent Cr(1)O5 trigonal bipyramids, edges with two equivalent Ca(1)O6 octahedra, and edges with two equivalent Cr(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 34-56°. 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 corner-sharing OCa2Cr2 tetrahedra. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Ca(1) and three equivalent Cr(1) atoms. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one 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   3.967
_cell_length_b   5.845
_cell_length_c   10.816
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   109.836
_symmetry_Int_Tables_number   1
_cell_volume   235.926
_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  0.905  0.811  0.750  1.0
  Ca  Ca1  1  0.095  0.189  0.250  1.0
  Cr  Cr2  1  0.210  0.421  0.594  1.0
  Cr  Cr3  1  0.790  0.579  0.406  1.0
  Cr  Cr4  1  0.790  0.579  0.094  1.0
  Cr  Cr5  1  0.210  0.421  0.906  1.0
  O  O6  1  0.703  0.405  0.250  1.0
  O  O7  1  0.297  0.595  0.750  1.0
  O  O8  1  0.252  0.503  0.075  1.0
  O  O9  1  0.748  0.497  0.925  1.0
  O  O10  1  0.748  0.497  0.575  1.0
  O  O11  1  0.252  0.503  0.425  1.0
  O  O12  1  0.059  0.119  0.614  1.0
  O  O13  1  0.941  0.881  0.386  1.0
  O  O14  1  0.059  0.119  0.886  1.0
  O  O15  1  0.941  0.881  0.114  1.0
[/CIF]
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The material structure described by CaCr2O5 crystallizes in the orthorhombic Cmcm space group. Ca(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted CaO6 octahedra that share corners with two equivalent Ca(1)O6 octahedra, corners with four equivalent Cr(1)O5 trigonal bipyramids, and edges with four equivalent Cr(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. Cr(1) is bonded to one O(1), one O(3), and three equivalent O(2) atoms to form distorted CrO5 trigonal bipyramids that share corners with two equivalent Ca(1)O6 octahedra, corners with three equivalent Cr(1)O5 trigonal bipyramids, edges with two equivalent Ca(1)O6 octahedra, and edges with two equivalent Cr(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 34-56°. 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 corner-sharing OCa2Cr2 tetrahedra. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Ca(1) and three equivalent Cr(1) atoms. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one 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   3.967
_cell_length_b   5.845
_cell_length_c   10.816
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   109.836
_symmetry_Int_Tables_number   1
_cell_volume   235.926
_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  0.905  0.811  0.750  1.0
  Ca  Ca1  1  0.095  0.189  0.250  1.0
  Cr  Cr2  1  0.210  0.421  0.594  1.0
  Cr  Cr3  1  0.790  0.579  0.406  1.0
  Cr  Cr4  1  0.790  0.579  0.094  1.0
  Cr  Cr5  1  0.210  0.421  0.906  1.0
  O  O6  1  0.703  0.405  0.250  1.0
  O  O7  1  0.297  0.595  0.750  1.0
  O  O8  1  0.252  0.503  0.075  1.0
  O  O9  1  0.748  0.497  0.925  1.0
  O  O10  1  0.748  0.497  0.575  1.0
  O  O11  1  0.252  0.503  0.425  1.0
  O  O12  1  0.059  0.119  0.614  1.0
  O  O13  1  0.941  0.881  0.386  1.0
  O  O14  1  0.059  0.119  0.886  1.0
  O  O15  1  0.941  0.881  0.114  1.0
[/CIF]
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