The compound described by Ca(MnAl2)4 crystallizes in the tetragonal I4/mmm space group. Ca(1) is bonded in a 20-coordinate geometry to eight equivalent Mn(1), four equivalent Al(1), and eight equivalent Al(2) atoms. Mn(1) is bonded to two equivalent Ca(1), two equivalent Mn(1), four equivalent Al(1), and four equivalent Al(2) atoms to form distorted MnCa2Mn2Al8 cuboctahedra that share corners with eight equivalent Al(2)Ca2Mn4Al6 cuboctahedra, corners with ten equivalent Mn(1)Ca2Mn2Al8 cuboctahedra, edges with four equivalent Mn(1)Ca2Mn2Al8 cuboctahedra, edges with four equivalent Al(2)Ca2Mn4Al6 cuboctahedra, faces with six equivalent Mn(1)Ca2Mn2Al8 cuboctahedra, and faces with eight equivalent Al(2)Ca2Mn4Al6 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(2) is bonded to two equivalent Ca(1), four equivalent Mn(1), two equivalent Al(2), and four equivalent Al(1) atoms to form distorted AlCa2Mn4Al6 cuboctahedra that share corners with eight equivalent Mn(1)Ca2Mn2Al8 cuboctahedra, corners with ten equivalent Al(2)Ca2Mn4Al6 cuboctahedra, edges with three equivalent Al(2)Ca2Mn4Al6 cuboctahedra, edges with four equivalent Mn(1)Ca2Mn2Al8 cuboctahedra, faces with seven equivalent Al(2)Ca2Mn4Al6 cuboctahedra, and faces with eight equivalent Mn(1)Ca2Mn2Al8 cuboctahedra. In the second Al site, Al(1) is bonded in a 10-coordinate geometry to one Ca(1), four equivalent Mn(1), one Al(1), and four equivalent Al(2) atoms. is represented by the CIF file [CIF]
data_Ca(MnAl2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.721
_cell_length_b   6.721
_cell_length_c   6.721
_cell_angle_alpha   98.550
_cell_angle_beta   98.550
_cell_angle_gamma   134.642
_symmetry_Int_Tables_number   1
_cell_volume   199.341
_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
  Mn  Mn1  1  0.500  0.500  0.500  1.0
  Mn  Mn2  1  0.000  0.000  0.500  1.0
  Mn  Mn3  1  0.000  0.500  0.000  1.0
  Mn  Mn4  1  0.500  0.000  0.000  1.0
  Al  Al5  1  0.667  0.000  0.667  1.0
  Al  Al6  1  0.500  0.272  0.772  1.0
  Al  Al7  1  0.333  0.000  0.333  1.0
  Al  Al8  1  0.000  0.333  0.333  1.0
  Al  Al9  1  0.272  0.500  0.772  1.0
  Al  Al10  1  0.500  0.728  0.228  1.0
  Al  Al11  1  0.728  0.500  0.228  1.0
  Al  Al12  1  0.000  0.667  0.667  1.0
[/CIF]
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The compound described by Ca(MnAl2)4 crystallizes in the tetragonal I4/mmm space group. Ca(1) is bonded in a 20-coordinate geometry to eight equivalent Mn(1), four equivalent Al(1), and eight equivalent Al(2) atoms. Mn(1) is bonded to two equivalent Ca(1), two equivalent Mn(1), four equivalent Al(1), and four equivalent Al(2) atoms to form distorted MnCa2Mn2Al8 cuboctahedra that share corners with eight equivalent Al(2)Ca2Mn4Al6 cuboctahedra, corners with ten equivalent Mn(1)Ca2Mn2Al8 cuboctahedra, edges with four equivalent Mn(1)Ca2Mn2Al8 cuboctahedra, edges with four equivalent Al(2)Ca2Mn4Al6 cuboctahedra, faces with six equivalent Mn(1)Ca2Mn2Al8 cuboctahedra, and faces with eight equivalent Al(2)Ca2Mn4Al6 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(2) is bonded to two equivalent Ca(1), four equivalent Mn(1), two equivalent Al(2), and four equivalent Al(1) atoms to form distorted AlCa2Mn4Al6 cuboctahedra that share corners with eight equivalent Mn(1)Ca2Mn2Al8 cuboctahedra, corners with ten equivalent Al(2)Ca2Mn4Al6 cuboctahedra, edges with three equivalent Al(2)Ca2Mn4Al6 cuboctahedra, edges with four equivalent Mn(1)Ca2Mn2Al8 cuboctahedra, faces with seven equivalent Al(2)Ca2Mn4Al6 cuboctahedra, and faces with eight equivalent Mn(1)Ca2Mn2Al8 cuboctahedra. In the second Al site, Al(1) is bonded in a 10-coordinate geometry to one Ca(1), four equivalent Mn(1), one Al(1), and four equivalent Al(2) atoms. is represented by the CIF file [CIF]
data_Ca(MnAl2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.721
_cell_length_b   6.721
_cell_length_c   6.721
_cell_angle_alpha   98.550
_cell_angle_beta   98.550
_cell_angle_gamma   134.642
_symmetry_Int_Tables_number   1
_cell_volume   199.341
_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
  Mn  Mn1  1  0.500  0.500  0.500  1.0
  Mn  Mn2  1  0.000  0.000  0.500  1.0
  Mn  Mn3  1  0.000  0.500  0.000  1.0
  Mn  Mn4  1  0.500  0.000  0.000  1.0
  Al  Al5  1  0.667  0.000  0.667  1.0
  Al  Al6  1  0.500  0.272  0.772  1.0
  Al  Al7  1  0.333  0.000  0.333  1.0
  Al  Al8  1  0.000  0.333  0.333  1.0
  Al  Al9  1  0.272  0.500  0.772  1.0
  Al  Al10  1  0.500  0.728  0.228  1.0
  Al  Al11  1  0.728  0.500  0.228  1.0
  Al  Al12  1  0.000  0.667  0.667  1.0
[/CIF]
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