The compound described by CCa2CuO5 crystallizes in the orthorhombic Pmm2 space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Cu(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. C(1) is bonded in a trigonal planar geometry to one O(4) and two equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ca(1) and two equivalent Cu(1) atoms to form a mixture of corner and edge-sharing OCa4Cu2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ca(1) and two equivalent Cu(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Cu(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to four equivalent Ca(1) and one C(1) atom. is represented by the CIF card [CIF]
data_Ca2CuCO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.611
_cell_length_b   4.311
_cell_length_c   7.222
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   112.408
_cell_formula_units_Z   1
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  0.500  0.506  0.718  1.0
  Ca  Ca1  1  0.500  0.506  0.282  1.0
  Cu  Cu2  1  0.000  0.005  0.500  1.0
  C  C3  1  0.000  0.989  0.000  1.0
  O  O4  1  0.000  0.490  0.500  1.0
  O  O5  1  0.500  0.998  0.500  1.0
  O  O6  1  0.000  0.842  0.843  1.0
  O  O7  1  0.000  0.842  0.157  1.0
  O  O8  1  0.000  0.289  0.000  1.0
[/CIF]
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The compound described by CCa2CuO5 crystallizes in the orthorhombic Pmm2 space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Cu(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. C(1) is bonded in a trigonal planar geometry to one O(4) and two equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ca(1) and two equivalent Cu(1) atoms to form a mixture of corner and edge-sharing OCa4Cu2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ca(1) and two equivalent Cu(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Cu(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to four equivalent Ca(1) and one C(1) atom. is represented by the CIF card [CIF]
data_Ca2CuCO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.611
_cell_length_b   4.311
_cell_length_c   7.222
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   112.408
_cell_formula_units_Z   1
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  0.500  0.506  0.718  1.0
  Ca  Ca1  1  0.500  0.506  0.282  1.0
  Cu  Cu2  1  0.000  0.005  0.500  1.0
  C  C3  1  0.000  0.989  0.000  1.0
  O  O4  1  0.000  0.490  0.500  1.0
  O  O5  1  0.500  0.998  0.500  1.0
  O  O6  1  0.000  0.842  0.843  1.0
  O  O7  1  0.000  0.842  0.157  1.0
  O  O8  1  0.000  0.289  0.000  1.0
[/CIF]
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