The crystal structure described by CaC2O5 crystallizes in the monoclinic C2/m space group. Ca(1) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(2), and four equivalent O(1) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to two equivalent O(1) atoms. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one O(2) and one O(3) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one C(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one C(2) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ca(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Ca(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaC2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.224
_cell_length_b   6.224
_cell_length_c   6.282
_cell_angle_alpha   75.891
_cell_angle_beta   75.891
_cell_angle_gamma   72.859
_symmetry_Int_Tables_number   1
_cell_volume   221.593
_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  0.810  0.810  0.012  1.0
  Ca  Ca1  1  0.190  0.190  0.988  1.0
  C  C2  1  0.606  0.394  0.000  1.0
  C  C3  1  0.394  0.606  0.000  1.0
  C  C4  1  0.932  0.932  0.461  1.0
  C  C5  1  0.068  0.068  0.539  1.0
  O  O6  1  0.572  0.205  0.993  1.0
  O  O7  1  0.428  0.795  0.007  1.0
  O  O8  1  0.795  0.428  0.007  1.0
  O  O9  1  0.205  0.572  0.993  1.0
  O  O10  1  0.952  0.952  0.253  1.0
  O  O11  1  0.048  0.048  0.747  1.0
  O  O12  1  0.817  0.817  0.614  1.0
  O  O13  1  0.183  0.183  0.386  1.0
  O  O14  1  0.643  0.643  0.419  1.0
  O  O15  1  0.357  0.357  0.581  1.0
[/CIF]
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The crystal structure described by CaC2O5 crystallizes in the monoclinic C2/m space group. Ca(1) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(2), and four equivalent O(1) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to two equivalent O(1) atoms. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one O(2) and one O(3) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one C(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one C(2) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ca(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Ca(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaC2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.224
_cell_length_b   6.224
_cell_length_c   6.282
_cell_angle_alpha   75.891
_cell_angle_beta   75.891
_cell_angle_gamma   72.859
_symmetry_Int_Tables_number   1
_cell_volume   221.593
_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  0.810  0.810  0.012  1.0
  Ca  Ca1  1  0.190  0.190  0.988  1.0
  C  C2  1  0.606  0.394  0.000  1.0
  C  C3  1  0.394  0.606  0.000  1.0
  C  C4  1  0.932  0.932  0.461  1.0
  C  C5  1  0.068  0.068  0.539  1.0
  O  O6  1  0.572  0.205  0.993  1.0
  O  O7  1  0.428  0.795  0.007  1.0
  O  O8  1  0.795  0.428  0.007  1.0
  O  O9  1  0.205  0.572  0.993  1.0
  O  O10  1  0.952  0.952  0.253  1.0
  O  O11  1  0.048  0.048  0.747  1.0
  O  O12  1  0.817  0.817  0.614  1.0
  O  O13  1  0.183  0.183  0.386  1.0
  O  O14  1  0.643  0.643  0.419  1.0
  O  O15  1  0.357  0.357  0.581  1.0
[/CIF]
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