The material structure described by CaFeO2Cl crystallizes in the monoclinic Cm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(2), three equivalent O(3), and one Cl(2) atom to form distorted corner-sharing CaClO4 trigonal bipyramids. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to three equivalent O(4), one Cl(1), and three equivalent Cl(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(4), and three equivalent Cl(1) atoms to form distorted corner-sharing FeCl3O2 trigonal bipyramids. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one O(1), one O(3), and three equivalent O(2) atoms. 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 4-coordinate geometry to one Ca(1) and three equivalent Fe(2) atoms. In the third O site, O(3) is bonded to three equivalent Ca(1) and one Fe(2) atom to form distorted corner-sharing OCa3Fe tetrahedra. In the fourth O site, O(4) is bonded to three equivalent Ca(2) and one Fe(1) atom to form OCa3Fe tetrahedra that share corners with six equivalent O(4)Ca3Fe tetrahedra and edges with three equivalent Cl(1)CaFe3 trigonal pyramids. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to one Ca(2) and three equivalent Fe(1) atoms to form distorted ClCaFe3 trigonal pyramids that share corners with six equivalent Cl(1)CaFe3 trigonal pyramids and edges with three equivalent O(4)Ca3Fe tetrahedra. In the second Cl site, Cl(2) is bonded in a 4-coordinate geometry to one Ca(1) and three equivalent Ca(2) atoms. is represented by the CIF card [CIF]
data_CaFeClO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.696
_cell_length_b   3.696
_cell_length_c   13.063
_cell_angle_alpha   85.484
_cell_angle_beta   85.484
_cell_angle_gamma   78.233
_symmetry_Int_Tables_number   1
_cell_volume   173.794
_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  0.463  0.463  0.165  1.0
  Ca  Ca1  1  0.704  0.704  0.519  1.0
  Fe  Fe2  1  0.995  0.995  0.731  1.0
  Fe  Fe3  1  0.001  0.001  0.997  1.0
  Cl  Cl4  1  0.579  0.579  0.734  1.0
  Cl  Cl5  1  0.382  0.382  0.382  1.0
  O  O6  1  0.104  0.104  0.855  1.0
  O  O7  1  0.666  0.666  0.009  1.0
  O  O8  1  0.065  0.065  0.140  1.0
  O  O9  1  0.051  0.051  0.585  1.0
[/CIF]
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The material structure described by CaFeO2Cl crystallizes in the monoclinic Cm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(2), three equivalent O(3), and one Cl(2) atom to form distorted corner-sharing CaClO4 trigonal bipyramids. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to three equivalent O(4), one Cl(1), and three equivalent Cl(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(4), and three equivalent Cl(1) atoms to form distorted corner-sharing FeCl3O2 trigonal bipyramids. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one O(1), one O(3), and three equivalent O(2) atoms. 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 4-coordinate geometry to one Ca(1) and three equivalent Fe(2) atoms. In the third O site, O(3) is bonded to three equivalent Ca(1) and one Fe(2) atom to form distorted corner-sharing OCa3Fe tetrahedra. In the fourth O site, O(4) is bonded to three equivalent Ca(2) and one Fe(1) atom to form OCa3Fe tetrahedra that share corners with six equivalent O(4)Ca3Fe tetrahedra and edges with three equivalent Cl(1)CaFe3 trigonal pyramids. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to one Ca(2) and three equivalent Fe(1) atoms to form distorted ClCaFe3 trigonal pyramids that share corners with six equivalent Cl(1)CaFe3 trigonal pyramids and edges with three equivalent O(4)Ca3Fe tetrahedra. In the second Cl site, Cl(2) is bonded in a 4-coordinate geometry to one Ca(1) and three equivalent Ca(2) atoms. is represented by the CIF card [CIF]
data_CaFeClO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.696
_cell_length_b   3.696
_cell_length_c   13.063
_cell_angle_alpha   85.484
_cell_angle_beta   85.484
_cell_angle_gamma   78.233
_symmetry_Int_Tables_number   1
_cell_volume   173.794
_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  0.463  0.463  0.165  1.0
  Ca  Ca1  1  0.704  0.704  0.519  1.0
  Fe  Fe2  1  0.995  0.995  0.731  1.0
  Fe  Fe3  1  0.001  0.001  0.997  1.0
  Cl  Cl4  1  0.579  0.579  0.734  1.0
  Cl  Cl5  1  0.382  0.382  0.382  1.0
  O  O6  1  0.104  0.104  0.855  1.0
  O  O7  1  0.666  0.666  0.009  1.0
  O  O8  1  0.065  0.065  0.140  1.0
  O  O9  1  0.051  0.051  0.585  1.0
[/CIF]
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