The material structure described by Ca(FeAl2)4 crystallizes in the tetragonal I4/mmm space group. Ca(1) is bonded in a 20-coordinate geometry to eight equivalent Fe(1), four equivalent Al(1), and eight equivalent Al(2) atoms. Fe(1) is bonded to two equivalent Ca(1), two equivalent Fe(1), four equivalent Al(1), and four equivalent Al(2) atoms to form a mixture of distorted face, corner, and edge-sharing FeCa2Al8Fe2 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 10-coordinate geometry to one Ca(1), four equivalent Fe(1), one Al(1), and four equivalent Al(2) atoms. In the second Al site, Al(2) is bonded in a 12-coordinate geometry to two equivalent Ca(1), four equivalent Fe(1), two equivalent Al(2), and four equivalent Al(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca(Al2Fe)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.100
_cell_length_b   6.702
_cell_length_c   6.702
_cell_angle_alpha   81.676
_cell_angle_beta   67.636
_cell_angle_gamma   67.636
_symmetry_Int_Tables_number   1
_cell_volume   195.886
_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  0.000  0.000  0.000  1.0
  Al  Al1  1  0.000  0.338  0.662  1.0
  Al  Al2  1  0.000  0.662  0.338  1.0
  Al  Al3  1  0.662  0.338  0.338  1.0
  Al  Al4  1  0.338  0.662  0.662  1.0
  Al  Al5  1  0.500  0.772  0.228  1.0
  Al  Al6  1  0.500  0.228  0.772  1.0
  Al  Al7  1  0.728  0.772  0.772  1.0
  Al  Al8  1  0.272  0.228  0.228  1.0
  Fe  Fe9  1  0.000  0.000  0.500  1.0
  Fe  Fe10  1  0.500  0.000  0.500  1.0
  Fe  Fe11  1  0.500  0.500  0.000  1.0
  Fe  Fe12  1  0.000  0.500  0.000  1.0
[/CIF]
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The material structure described by Ca(FeAl2)4 crystallizes in the tetragonal I4/mmm space group. Ca(1) is bonded in a 20-coordinate geometry to eight equivalent Fe(1), four equivalent Al(1), and eight equivalent Al(2) atoms. Fe(1) is bonded to two equivalent Ca(1), two equivalent Fe(1), four equivalent Al(1), and four equivalent Al(2) atoms to form a mixture of distorted face, corner, and edge-sharing FeCa2Al8Fe2 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 10-coordinate geometry to one Ca(1), four equivalent Fe(1), one Al(1), and four equivalent Al(2) atoms. In the second Al site, Al(2) is bonded in a 12-coordinate geometry to two equivalent Ca(1), four equivalent Fe(1), two equivalent Al(2), and four equivalent Al(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca(Al2Fe)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.100
_cell_length_b   6.702
_cell_length_c   6.702
_cell_angle_alpha   81.676
_cell_angle_beta   67.636
_cell_angle_gamma   67.636
_symmetry_Int_Tables_number   1
_cell_volume   195.886
_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  0.000  0.000  0.000  1.0
  Al  Al1  1  0.000  0.338  0.662  1.0
  Al  Al2  1  0.000  0.662  0.338  1.0
  Al  Al3  1  0.662  0.338  0.338  1.0
  Al  Al4  1  0.338  0.662  0.662  1.0
  Al  Al5  1  0.500  0.772  0.228  1.0
  Al  Al6  1  0.500  0.228  0.772  1.0
  Al  Al7  1  0.728  0.772  0.772  1.0
  Al  Al8  1  0.272  0.228  0.228  1.0
  Fe  Fe9  1  0.000  0.000  0.500  1.0
  Fe  Fe10  1  0.500  0.000  0.500  1.0
  Fe  Fe11  1  0.500  0.500  0.000  1.0
  Fe  Fe12  1  0.000  0.500  0.000  1.0
[/CIF]
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