The compound described by KMg6Fe crystallizes in the orthorhombic Amm2 space group. K(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Fe(1) atoms to form distorted KMg10Fe2 cuboctahedra that share corners with four equivalent Mg(4)K2Mg10 cuboctahedra, corners with six equivalent K(1)Mg10Fe2 cuboctahedra, edges with two equivalent Mg(4)K2Mg10 cuboctahedra, faces with two equivalent K(1)Mg10Fe2 cuboctahedra, faces with two equivalent Mg(4)K2Mg10 cuboctahedra, and faces with six equivalent Mg(2)Mg10Fe2 cuboctahedra. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 3-coordinate geometry to two equivalent K(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and one Fe(1) atom. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Fe(1) atoms to form distorted MgMg10Fe2 cuboctahedra that share corners with six equivalent Mg(2)Mg10Fe2 cuboctahedra, edges with four equivalent Mg(4)K2Mg10 cuboctahedra, faces with two equivalent Mg(4)K2Mg10 cuboctahedra, faces with two equivalent Mg(2)Mg10Fe2 cuboctahedra, and faces with six equivalent K(1)Mg10Fe2 cuboctahedra. In the third Mg site, Mg(3) is bonded in a 11-coordinate geometry to two equivalent K(1), one Mg(3), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), and two equivalent Fe(1) atoms. In the fourth Mg site, Mg(4) is bonded to two equivalent K(1), two equivalent Mg(2), four equivalent Mg(1), and four equivalent Mg(3) atoms to form distorted MgK2Mg10 cuboctahedra that share corners with four equivalent K(1)Mg10Fe2 cuboctahedra, corners with six equivalent Mg(4)K2Mg10 cuboctahedra, edges with two equivalent K(1)Mg10Fe2 cuboctahedra, edges with four equivalent Mg(2)Mg10Fe2 cuboctahedra, faces with two equivalent K(1)Mg10Fe2 cuboctahedra, faces with two equivalent Mg(4)K2Mg10 cuboctahedra, and faces with two equivalent Mg(2)Mg10Fe2 cuboctahedra. Fe(1) is bonded in a 10-coordinate geometry to two equivalent K(1), two equivalent Mg(1), two equivalent Mg(2), and four equivalent Mg(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_KMg6Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.978
_cell_length_b   6.536
_cell_length_c   6.536
_cell_angle_alpha   118.051
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   187.659
_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
  Fe  Fe0  1  0.000  0.121  0.879  1.0
  K  K1  1  0.500  0.344  0.656  1.0
  Mg  Mg2  1  1.000  0.707  0.854  1.0
  Mg  Mg3  1  1.000  0.146  0.293  1.0
  Mg  Mg4  1  0.000  0.658  0.342  1.0
  Mg  Mg5  1  0.500  0.878  0.685  1.0
  Mg  Mg6  1  0.500  0.315  0.122  1.0
  Mg  Mg7  1  0.500  0.831  0.169  1.0
[/CIF]
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The compound described by KMg6Fe crystallizes in the orthorhombic Amm2 space group. K(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Fe(1) atoms to form distorted KMg10Fe2 cuboctahedra that share corners with four equivalent Mg(4)K2Mg10 cuboctahedra, corners with six equivalent K(1)Mg10Fe2 cuboctahedra, edges with two equivalent Mg(4)K2Mg10 cuboctahedra, faces with two equivalent K(1)Mg10Fe2 cuboctahedra, faces with two equivalent Mg(4)K2Mg10 cuboctahedra, and faces with six equivalent Mg(2)Mg10Fe2 cuboctahedra. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 3-coordinate geometry to two equivalent K(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and one Fe(1) atom. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Fe(1) atoms to form distorted MgMg10Fe2 cuboctahedra that share corners with six equivalent Mg(2)Mg10Fe2 cuboctahedra, edges with four equivalent Mg(4)K2Mg10 cuboctahedra, faces with two equivalent Mg(4)K2Mg10 cuboctahedra, faces with two equivalent Mg(2)Mg10Fe2 cuboctahedra, and faces with six equivalent K(1)Mg10Fe2 cuboctahedra. In the third Mg site, Mg(3) is bonded in a 11-coordinate geometry to two equivalent K(1), one Mg(3), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), and two equivalent Fe(1) atoms. In the fourth Mg site, Mg(4) is bonded to two equivalent K(1), two equivalent Mg(2), four equivalent Mg(1), and four equivalent Mg(3) atoms to form distorted MgK2Mg10 cuboctahedra that share corners with four equivalent K(1)Mg10Fe2 cuboctahedra, corners with six equivalent Mg(4)K2Mg10 cuboctahedra, edges with two equivalent K(1)Mg10Fe2 cuboctahedra, edges with four equivalent Mg(2)Mg10Fe2 cuboctahedra, faces with two equivalent K(1)Mg10Fe2 cuboctahedra, faces with two equivalent Mg(4)K2Mg10 cuboctahedra, and faces with two equivalent Mg(2)Mg10Fe2 cuboctahedra. Fe(1) is bonded in a 10-coordinate geometry to two equivalent K(1), two equivalent Mg(1), two equivalent Mg(2), and four equivalent Mg(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_KMg6Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.978
_cell_length_b   6.536
_cell_length_c   6.536
_cell_angle_alpha   118.051
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   187.659
_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
  Fe  Fe0  1  0.000  0.121  0.879  1.0
  K  K1  1  0.500  0.344  0.656  1.0
  Mg  Mg2  1  1.000  0.707  0.854  1.0
  Mg  Mg3  1  1.000  0.146  0.293  1.0
  Mg  Mg4  1  0.000  0.658  0.342  1.0
  Mg  Mg5  1  0.500  0.878  0.685  1.0
  Mg  Mg6  1  0.500  0.315  0.122  1.0
  Mg  Mg7  1  0.500  0.831  0.169  1.0
[/CIF]
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