The material described by Ca3Fe2O5Cl2 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form CaO12 cuboctahedra that share corners with four equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Ca(1)O12 cuboctahedra, and faces with eight equivalent Fe(1)ClO5 square pyramids. In the second Ca site, Ca(2) is bonded in a 4-coordinate geometry to four equivalent O(2) and five equivalent Cl(1) atoms. Fe(1) is bonded to one O(1), four equivalent O(2), and one Cl(1) atom to form distorted FeClO5 square pyramids that share corners with five equivalent Fe(1)ClO5 square pyramids and faces with four equivalent Ca(1)O12 cuboctahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ca(1) and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing OCa4Fe2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Fe(1) atoms. Cl(1) is bonded in a 6-coordinate geometry to five equivalent Ca(2) and one Fe(1) atom. is represented by the CIF card [CIF]
data_Ca3Fe2Cl2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.899
_cell_length_b   3.899
_cell_length_c   12.096
_cell_angle_alpha   80.725
_cell_angle_beta   80.725
_cell_angle_gamma   89.998
_symmetry_Int_Tables_number   1
_cell_volume   179.065
_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  0.500  0.000  1.0
  Ca  Ca1  1  0.347  0.347  0.305  1.0
  Ca  Ca2  1  0.653  0.653  0.695  1.0
  Cl  Cl3  1  0.202  0.202  0.596  1.0
  Cl  Cl4  1  0.798  0.798  0.404  1.0
  Fe  Fe5  1  0.081  0.081  0.837  1.0
  Fe  Fe6  1  0.919  0.919  0.163  1.0
  O  O7  1  1.000  1.000  0.000  1.0
  O  O8  1  0.408  0.908  0.184  1.0
  O  O9  1  0.908  0.408  0.184  1.0
  O  O10  1  0.592  0.092  0.816  1.0
  O  O11  1  0.092  0.592  0.816  1.0
[/CIF]
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The material described by Ca3Fe2O5Cl2 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form CaO12 cuboctahedra that share corners with four equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Ca(1)O12 cuboctahedra, and faces with eight equivalent Fe(1)ClO5 square pyramids. In the second Ca site, Ca(2) is bonded in a 4-coordinate geometry to four equivalent O(2) and five equivalent Cl(1) atoms. Fe(1) is bonded to one O(1), four equivalent O(2), and one Cl(1) atom to form distorted FeClO5 square pyramids that share corners with five equivalent Fe(1)ClO5 square pyramids and faces with four equivalent Ca(1)O12 cuboctahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ca(1) and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing OCa4Fe2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Fe(1) atoms. Cl(1) is bonded in a 6-coordinate geometry to five equivalent Ca(2) and one Fe(1) atom. is represented by the CIF card [CIF]
data_Ca3Fe2Cl2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.899
_cell_length_b   3.899
_cell_length_c   12.096
_cell_angle_alpha   80.725
_cell_angle_beta   80.725
_cell_angle_gamma   89.998
_symmetry_Int_Tables_number   1
_cell_volume   179.065
_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  0.500  0.000  1.0
  Ca  Ca1  1  0.347  0.347  0.305  1.0
  Ca  Ca2  1  0.653  0.653  0.695  1.0
  Cl  Cl3  1  0.202  0.202  0.596  1.0
  Cl  Cl4  1  0.798  0.798  0.404  1.0
  Fe  Fe5  1  0.081  0.081  0.837  1.0
  Fe  Fe6  1  0.919  0.919  0.163  1.0
  O  O7  1  1.000  1.000  0.000  1.0
  O  O8  1  0.408  0.908  0.184  1.0
  O  O9  1  0.908  0.408  0.184  1.0
  O  O10  1  0.592  0.092  0.816  1.0
  O  O11  1  0.092  0.592  0.816  1.0
[/CIF]
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