The structure described by CaFeO2Cl crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(2), two equivalent O(3), and one Cl(2) atom to form distorted CaClO3 tetrahedra that share corners with two equivalent Ca(1)ClO3 tetrahedra and corners with four equivalent Fe(2)O4 tetrahedra. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to two equivalent O(4), one Cl(1), and two equivalent Cl(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to one O(1), one O(4), and two equivalent Cl(1) atoms. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form FeO4 tetrahedra that share corners with two equivalent Fe(2)O4 tetrahedra and corners with four equivalent Ca(1)ClO3 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one Fe(2) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Ca(1) and two equivalent Fe(2) atoms. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to two equivalent Ca(1) and one Fe(2) atom. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to two equivalent Ca(2) and one Fe(1) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 3-coordinate geometry to one Ca(2) and two equivalent Fe(1) atoms. In the second Cl site, Cl(2) is bonded in a 3-coordinate geometry to one Ca(1) and two equivalent Ca(2) atoms. is represented by the CIF card [CIF]
data_CaFeClO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.624
_cell_length_b   4.142
_cell_length_c   12.633
_cell_angle_alpha   86.541
_cell_angle_beta   82.132
_cell_angle_gamma   88.692
_symmetry_Int_Tables_number   1
_cell_volume   187.479
_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  0.631  0.399  0.845  1.0
  Ca  Ca1  1  0.221  0.801  0.486  1.0
  Fe  Fe2  1  0.730  0.071  0.261  1.0
  Fe  Fe3  1  0.059  0.859  0.004  1.0
  Cl  Cl4  1  0.352  0.564  0.273  1.0
  Cl  Cl5  1  0.699  0.423  0.617  1.0
  O  O6  1  0.984  0.095  0.131  1.0
  O  O7  1  0.570  0.685  0.991  1.0
  O  O8  1  0.126  0.107  0.871  1.0
  O  O9  1  0.757  0.007  0.406  1.0
[/CIF]
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The structure described by CaFeO2Cl crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(2), two equivalent O(3), and one Cl(2) atom to form distorted CaClO3 tetrahedra that share corners with two equivalent Ca(1)ClO3 tetrahedra and corners with four equivalent Fe(2)O4 tetrahedra. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to two equivalent O(4), one Cl(1), and two equivalent Cl(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to one O(1), one O(4), and two equivalent Cl(1) atoms. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form FeO4 tetrahedra that share corners with two equivalent Fe(2)O4 tetrahedra and corners with four equivalent Ca(1)ClO3 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one Fe(2) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Ca(1) and two equivalent Fe(2) atoms. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to two equivalent Ca(1) and one Fe(2) atom. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to two equivalent Ca(2) and one Fe(1) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 3-coordinate geometry to one Ca(2) and two equivalent Fe(1) atoms. In the second Cl site, Cl(2) is bonded in a 3-coordinate geometry to one Ca(1) and two equivalent Ca(2) atoms. is represented by the CIF card [CIF]
data_CaFeClO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.624
_cell_length_b   4.142
_cell_length_c   12.633
_cell_angle_alpha   86.541
_cell_angle_beta   82.132
_cell_angle_gamma   88.692
_symmetry_Int_Tables_number   1
_cell_volume   187.479
_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  0.631  0.399  0.845  1.0
  Ca  Ca1  1  0.221  0.801  0.486  1.0
  Fe  Fe2  1  0.730  0.071  0.261  1.0
  Fe  Fe3  1  0.059  0.859  0.004  1.0
  Cl  Cl4  1  0.352  0.564  0.273  1.0
  Cl  Cl5  1  0.699  0.423  0.617  1.0
  O  O6  1  0.984  0.095  0.131  1.0
  O  O7  1  0.570  0.685  0.991  1.0
  O  O8  1  0.126  0.107  0.871  1.0
  O  O9  1  0.757  0.007  0.406  1.0
[/CIF]
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