The material structure described by Ca2FeO3Cl crystallizes in the tetragonal P4/nmm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent Cl(1) atoms. In the second Ca site, Ca(2) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent O(2) atoms. Fe(1) is bonded to one O(2), four equivalent O(1), and one Cl(1) atom to form distorted corner-sharing FeClO5 square pyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Fe(1) atoms to form distorted OCa4Fe2 octahedra that share corners with two equivalent O(1)Ca4Fe2 octahedra, corners with six equivalent O(2)Ca5Fe octahedra, edges with two equivalent O(1)Ca4Fe2 octahedra, faces with two equivalent O(2)Ca5Fe octahedra, and faces with four equivalent O(1)Ca4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 19-54°. In the second O site, O(2) is bonded to five equivalent Ca(2) and one Fe(1) atom to form distorted OCa5Fe octahedra that share corners with four equivalent O(2)Ca5Fe octahedra, corners with twelve equivalent O(1)Ca4Fe2 octahedra, edges with eight equivalent O(2)Ca5Fe octahedra, and faces with four equivalent O(1)Ca4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 14-54°. Cl(1) is bonded in a 6-coordinate geometry to five equivalent Ca(1) and one Fe(1) atom. is represented by the CIF card [CIF]
data_Ca2FeClO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.901
_cell_length_b   3.901
_cell_length_c   13.680
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   208.230
_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  0.000  0.500  0.341  1.0
  Ca  Ca1  1  0.000  0.500  0.094  1.0
  Ca  Ca2  1  0.500  0.000  0.906  1.0
  Ca  Ca3  1  0.500  0.000  0.659  1.0
  Fe  Fe4  1  0.000  0.500  0.791  1.0
  Fe  Fe5  1  0.500  0.000  0.209  1.0
  Cl  Cl6  1  0.000  0.500  0.576  1.0
  Cl  Cl7  1  0.500  0.000  0.424  1.0
  O  O8  1  0.500  0.500  0.767  1.0
  O  O9  1  0.500  0.000  0.069  1.0
  O  O10  1  0.000  0.500  0.931  1.0
  O  O11  1  0.500  0.500  0.233  1.0
  O  O12  1  0.000  0.000  0.767  1.0
  O  O13  1  0.000  0.000  0.233  1.0
[/CIF]
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The material structure described by Ca2FeO3Cl crystallizes in the tetragonal P4/nmm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent Cl(1) atoms. In the second Ca site, Ca(2) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent O(2) atoms. Fe(1) is bonded to one O(2), four equivalent O(1), and one Cl(1) atom to form distorted corner-sharing FeClO5 square pyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Fe(1) atoms to form distorted OCa4Fe2 octahedra that share corners with two equivalent O(1)Ca4Fe2 octahedra, corners with six equivalent O(2)Ca5Fe octahedra, edges with two equivalent O(1)Ca4Fe2 octahedra, faces with two equivalent O(2)Ca5Fe octahedra, and faces with four equivalent O(1)Ca4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 19-54°. In the second O site, O(2) is bonded to five equivalent Ca(2) and one Fe(1) atom to form distorted OCa5Fe octahedra that share corners with four equivalent O(2)Ca5Fe octahedra, corners with twelve equivalent O(1)Ca4Fe2 octahedra, edges with eight equivalent O(2)Ca5Fe octahedra, and faces with four equivalent O(1)Ca4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 14-54°. Cl(1) is bonded in a 6-coordinate geometry to five equivalent Ca(1) and one Fe(1) atom. is represented by the CIF card [CIF]
data_Ca2FeClO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.901
_cell_length_b   3.901
_cell_length_c   13.680
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   208.230
_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  0.000  0.500  0.341  1.0
  Ca  Ca1  1  0.000  0.500  0.094  1.0
  Ca  Ca2  1  0.500  0.000  0.906  1.0
  Ca  Ca3  1  0.500  0.000  0.659  1.0
  Fe  Fe4  1  0.000  0.500  0.791  1.0
  Fe  Fe5  1  0.500  0.000  0.209  1.0
  Cl  Cl6  1  0.000  0.500  0.576  1.0
  Cl  Cl7  1  0.500  0.000  0.424  1.0
  O  O8  1  0.500  0.500  0.767  1.0
  O  O9  1  0.500  0.000  0.069  1.0
  O  O10  1  0.000  0.500  0.931  1.0
  O  O11  1  0.500  0.500  0.233  1.0
  O  O12  1  0.000  0.000  0.767  1.0
  O  O13  1  0.000  0.000  0.233  1.0
[/CIF]
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