The material described by Ca2FeO8Cl crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(3), two equivalent O(2), two equivalent O(4), and three equivalent O(1) atoms. Fe(1) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Fe(1), and one O(3) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Fe(1), and one O(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), one Fe(1), one O(1), and one Cl(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to two equivalent Ca(1) atoms. Cl(1) is bonded in a linear geometry to two equivalent O(3) atoms. is represented by the CIF file [CIF]
data_Ca2FeClO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.882
_cell_length_b   6.210
_cell_length_c   7.153
_cell_angle_alpha   65.798
_cell_angle_beta   74.550
_cell_angle_gamma   67.305
_symmetry_Int_Tables_number   1
_cell_volume   180.962
_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  0.358  0.435  0.811  1.0
  Ca  Ca1  1  0.642  0.565  0.189  1.0
  Fe  Fe2  1  0.000  0.000  0.000  1.0
  Cl  Cl3  1  0.000  0.000  0.500  1.0
  O  O4  1  0.866  0.356  0.903  1.0
  O  O5  1  0.449  0.976  0.931  1.0
  O  O6  1  0.066  0.820  0.821  1.0
  O  O7  1  0.134  0.644  0.097  1.0
  O  O8  1  0.551  0.024  0.069  1.0
  O  O9  1  0.934  0.180  0.179  1.0
  O  O10  1  0.576  0.648  0.491  1.0
  O  O11  1  0.424  0.352  0.509  1.0
[/CIF]
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The material described by Ca2FeO8Cl crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(3), two equivalent O(2), two equivalent O(4), and three equivalent O(1) atoms. Fe(1) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Fe(1), and one O(3) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Fe(1), and one O(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), one Fe(1), one O(1), and one Cl(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to two equivalent Ca(1) atoms. Cl(1) is bonded in a linear geometry to two equivalent O(3) atoms. is represented by the CIF file [CIF]
data_Ca2FeClO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.882
_cell_length_b   6.210
_cell_length_c   7.153
_cell_angle_alpha   65.798
_cell_angle_beta   74.550
_cell_angle_gamma   67.305
_symmetry_Int_Tables_number   1
_cell_volume   180.962
_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  0.358  0.435  0.811  1.0
  Ca  Ca1  1  0.642  0.565  0.189  1.0
  Fe  Fe2  1  0.000  0.000  0.000  1.0
  Cl  Cl3  1  0.000  0.000  0.500  1.0
  O  O4  1  0.866  0.356  0.903  1.0
  O  O5  1  0.449  0.976  0.931  1.0
  O  O6  1  0.066  0.820  0.821  1.0
  O  O7  1  0.134  0.644  0.097  1.0
  O  O8  1  0.551  0.024  0.069  1.0
  O  O9  1  0.934  0.180  0.179  1.0
  O  O10  1  0.576  0.648  0.491  1.0
  O  O11  1  0.424  0.352  0.509  1.0
[/CIF]
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