The material structure described by Zr(MnAl)6 crystallizes in the orthorhombic Immm space group. Zr(1) is bonded to eight equivalent Mn(1), two equivalent Al(1), two equivalent Al(2), and four equivalent Al(3) atoms to form distorted ZrMn8Al8 hexagonal bipyramids that share corners with eight equivalent Zr(1)Mn8Al8 hexagonal bipyramids, edges with eight equivalent Mn(1)Zr2Mn4Al6 cuboctahedra, edges with two equivalent Zr(1)Mn8Al8 hexagonal bipyramids, and faces with eight equivalent Mn(1)Zr2Mn4Al6 cuboctahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent Zr(1), two equivalent Mn(1), two equivalent Mn(2), two equivalent Al(1), two equivalent Al(2), and two equivalent Al(3) atoms to form distorted MnZr2Mn4Al6 cuboctahedra that share corners with ten equivalent Mn(1)Zr2Mn4Al6 cuboctahedra, edges with four equivalent Mn(1)Zr2Mn4Al6 cuboctahedra, edges with two equivalent Zr(1)Mn8Al8 hexagonal bipyramids, faces with six equivalent Mn(1)Zr2Mn4Al6 cuboctahedra, and faces with two equivalent Zr(1)Mn8Al8 hexagonal bipyramids. In the second Mn site, Mn(2) is bonded in a 10-coordinate geometry to four equivalent Mn(1), two equivalent Al(1), two equivalent Al(2), and two equivalent Al(3) atoms. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded in a 10-coordinate geometry to one Zr(1), two equivalent Mn(2), four equivalent Mn(1), one Al(1), and two equivalent Al(3) atoms. In the second Al site, Al(2) is bonded in a 8-coordinate geometry to one Zr(1), two equivalent Mn(2), four equivalent Mn(1), and one Al(2) atom. In the third Al site, Al(3) is bonded in a 8-coordinate geometry to two equivalent Zr(1), two equivalent Mn(2), four equivalent Mn(1), and two equivalent Al(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr(MnAl)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.053
_cell_length_b   6.496
_cell_length_c   6.496
_cell_angle_alpha   97.749
_cell_angle_beta   112.885
_cell_angle_gamma   67.115
_symmetry_Int_Tables_number   1
_cell_volume   180.949
_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
  Zr  Zr0  1  0.000  0.000  0.000  1.0
  Mn  Mn1  1  0.500  0.000  0.500  1.0
  Mn  Mn2  1  0.000  0.000  0.500  1.0
  Mn  Mn3  1  0.500  0.500  0.000  1.0
  Mn  Mn4  1  0.000  0.500  0.000  1.0
  Mn  Mn5  1  0.500  0.760  0.760  1.0
  Mn  Mn6  1  0.500  0.240  0.240  1.0
  Al  Al7  1  0.656  0.344  0.656  1.0
  Al  Al8  1  0.344  0.656  0.344  1.0
  Al  Al9  1  0.000  0.338  0.338  1.0
  Al  Al10  1  0.000  0.662  0.662  1.0
  Al  Al11  1  0.688  0.812  0.188  1.0
  Al  Al12  1  0.312  0.188  0.812  1.0
[/CIF]
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The material structure described by Zr(MnAl)6 crystallizes in the orthorhombic Immm space group. Zr(1) is bonded to eight equivalent Mn(1), two equivalent Al(1), two equivalent Al(2), and four equivalent Al(3) atoms to form distorted ZrMn8Al8 hexagonal bipyramids that share corners with eight equivalent Zr(1)Mn8Al8 hexagonal bipyramids, edges with eight equivalent Mn(1)Zr2Mn4Al6 cuboctahedra, edges with two equivalent Zr(1)Mn8Al8 hexagonal bipyramids, and faces with eight equivalent Mn(1)Zr2Mn4Al6 cuboctahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent Zr(1), two equivalent Mn(1), two equivalent Mn(2), two equivalent Al(1), two equivalent Al(2), and two equivalent Al(3) atoms to form distorted MnZr2Mn4Al6 cuboctahedra that share corners with ten equivalent Mn(1)Zr2Mn4Al6 cuboctahedra, edges with four equivalent Mn(1)Zr2Mn4Al6 cuboctahedra, edges with two equivalent Zr(1)Mn8Al8 hexagonal bipyramids, faces with six equivalent Mn(1)Zr2Mn4Al6 cuboctahedra, and faces with two equivalent Zr(1)Mn8Al8 hexagonal bipyramids. In the second Mn site, Mn(2) is bonded in a 10-coordinate geometry to four equivalent Mn(1), two equivalent Al(1), two equivalent Al(2), and two equivalent Al(3) atoms. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded in a 10-coordinate geometry to one Zr(1), two equivalent Mn(2), four equivalent Mn(1), one Al(1), and two equivalent Al(3) atoms. In the second Al site, Al(2) is bonded in a 8-coordinate geometry to one Zr(1), two equivalent Mn(2), four equivalent Mn(1), and one Al(2) atom. In the third Al site, Al(3) is bonded in a 8-coordinate geometry to two equivalent Zr(1), two equivalent Mn(2), four equivalent Mn(1), and two equivalent Al(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr(MnAl)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.053
_cell_length_b   6.496
_cell_length_c   6.496
_cell_angle_alpha   97.749
_cell_angle_beta   112.885
_cell_angle_gamma   67.115
_symmetry_Int_Tables_number   1
_cell_volume   180.949
_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
  Zr  Zr0  1  0.000  0.000  0.000  1.0
  Mn  Mn1  1  0.500  0.000  0.500  1.0
  Mn  Mn2  1  0.000  0.000  0.500  1.0
  Mn  Mn3  1  0.500  0.500  0.000  1.0
  Mn  Mn4  1  0.000  0.500  0.000  1.0
  Mn  Mn5  1  0.500  0.760  0.760  1.0
  Mn  Mn6  1  0.500  0.240  0.240  1.0
  Al  Al7  1  0.656  0.344  0.656  1.0
  Al  Al8  1  0.344  0.656  0.344  1.0
  Al  Al9  1  0.000  0.338  0.338  1.0
  Al  Al10  1  0.000  0.662  0.662  1.0
  Al  Al11  1  0.688  0.812  0.188  1.0
  Al  Al12  1  0.312  0.188  0.812  1.0
[/CIF]
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