The crystal structure described by KFe3Al4(HO6)2 crystallizes in the monoclinic C2/m space group. K(1) is bonded to two equivalent O(3) and four equivalent O(4) atoms to form distorted KO6 octahedra that share corners with twelve equivalent Al(1)O4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with four equivalent Al(1)O4 tetrahedra and edges with six equivalent Fe(2)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with four equivalent Al(1)O4 tetrahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. Al(1) is bonded to one O(1), one O(3), and two equivalent O(4) atoms to form AlO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent K(1)O6 octahedra, and corners with three equivalent Al(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 61-66°. H(1) is bonded in a single-bond geometry to one O(2) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Fe(1), two equivalent Fe(2), and one Al(1) atom to form a mixture of distorted corner and edge-sharing OAlFe3 tetrahedra. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Fe(1), two equivalent Fe(2), and one H(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one K(1) and two equivalent Al(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one K(1) and two equivalent Al(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_KAl4Fe3(HO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.430
_cell_length_b   5.430
_cell_length_c   10.515
_cell_angle_alpha   84.887
_cell_angle_beta   84.887
_cell_angle_gamma   120.056
_symmetry_Int_Tables_number   1
_cell_volume   264.092
_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
  K  K0  1  0.000  0.000  0.000  1.0
  Al  Al1  1  0.592  0.259  0.219  1.0
  Al  Al2  1  0.408  0.741  0.781  1.0
  Al  Al3  1  0.741  0.408  0.781  1.0
  Al  Al4  1  0.259  0.592  0.219  1.0
  Fe  Fe5  1  0.500  0.500  0.500  1.0
  Fe  Fe6  1  0.826  0.174  0.500  1.0
  Fe  Fe7  1  0.174  0.826  0.500  1.0
  H  H8  1  0.916  0.916  0.307  1.0
  H  H9  1  0.084  0.084  0.693  1.0
  O  O10  1  0.528  0.199  0.404  1.0
  O  O11  1  0.472  0.801  0.596  1.0
  O  O12  1  0.801  0.472  0.596  1.0
  O  O13  1  0.199  0.528  0.404  1.0
  O  O14  1  0.874  0.874  0.402  1.0
  O  O15  1  0.126  0.126  0.598  1.0
  O  O16  1  0.559  0.559  0.185  1.0
  O  O17  1  0.441  0.441  0.815  1.0
  O  O18  1  0.316  0.938  0.184  1.0
  O  O19  1  0.684  0.062  0.816  1.0
  O  O20  1  0.062  0.684  0.816  1.0
  O  O21  1  0.938  0.316  0.184  1.0
[/CIF]
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The crystal structure described by KFe3Al4(HO6)2 crystallizes in the monoclinic C2/m space group. K(1) is bonded to two equivalent O(3) and four equivalent O(4) atoms to form distorted KO6 octahedra that share corners with twelve equivalent Al(1)O4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with four equivalent Al(1)O4 tetrahedra and edges with six equivalent Fe(2)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with four equivalent Al(1)O4 tetrahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. Al(1) is bonded to one O(1), one O(3), and two equivalent O(4) atoms to form AlO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent K(1)O6 octahedra, and corners with three equivalent Al(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 61-66°. H(1) is bonded in a single-bond geometry to one O(2) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Fe(1), two equivalent Fe(2), and one Al(1) atom to form a mixture of distorted corner and edge-sharing OAlFe3 tetrahedra. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Fe(1), two equivalent Fe(2), and one H(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one K(1) and two equivalent Al(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one K(1) and two equivalent Al(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_KAl4Fe3(HO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.430
_cell_length_b   5.430
_cell_length_c   10.515
_cell_angle_alpha   84.887
_cell_angle_beta   84.887
_cell_angle_gamma   120.056
_symmetry_Int_Tables_number   1
_cell_volume   264.092
_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
  K  K0  1  0.000  0.000  0.000  1.0
  Al  Al1  1  0.592  0.259  0.219  1.0
  Al  Al2  1  0.408  0.741  0.781  1.0
  Al  Al3  1  0.741  0.408  0.781  1.0
  Al  Al4  1  0.259  0.592  0.219  1.0
  Fe  Fe5  1  0.500  0.500  0.500  1.0
  Fe  Fe6  1  0.826  0.174  0.500  1.0
  Fe  Fe7  1  0.174  0.826  0.500  1.0
  H  H8  1  0.916  0.916  0.307  1.0
  H  H9  1  0.084  0.084  0.693  1.0
  O  O10  1  0.528  0.199  0.404  1.0
  O  O11  1  0.472  0.801  0.596  1.0
  O  O12  1  0.801  0.472  0.596  1.0
  O  O13  1  0.199  0.528  0.404  1.0
  O  O14  1  0.874  0.874  0.402  1.0
  O  O15  1  0.126  0.126  0.598  1.0
  O  O16  1  0.559  0.559  0.185  1.0
  O  O17  1  0.441  0.441  0.815  1.0
  O  O18  1  0.316  0.938  0.184  1.0
  O  O19  1  0.684  0.062  0.816  1.0
  O  O20  1  0.062  0.684  0.816  1.0
  O  O21  1  0.938  0.316  0.184  1.0
[/CIF]
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