The structure described by NaMg6B crystallizes in the orthorhombic Amm2 space group. Na(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent B(1) atoms to form NaMg10B2 cuboctahedra that share corners with six equivalent Na(1)Mg10B2 cuboctahedra, edges with four equivalent Mg(3)Na2Mg10 cuboctahedra, faces with two equivalent Na(1)Mg10B2 cuboctahedra, and faces with two equivalent Mg(3)Na2Mg10 cuboctahedra. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 2-coordinate geometry to two equivalent Na(1), two equivalent Mg(2), two equivalent Mg(3), and two equivalent Mg(4) atoms. In the second Mg site, Mg(2) is bonded in a 12-coordinate geometry to two equivalent Na(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent B(1) atoms. In the third Mg site, Mg(3) is bonded to two equivalent Na(1), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(2) atoms to form distorted MgNa2Mg10 cuboctahedra that share corners with six equivalent Mg(3)Na2Mg10 cuboctahedra, edges with four equivalent Na(1)Mg10B2 cuboctahedra, faces with two equivalent Na(1)Mg10B2 cuboctahedra, and faces with two equivalent Mg(3)Na2Mg10 cuboctahedra. In the fourth Mg site, Mg(4) is bonded in a 12-coordinate geometry to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent B(1) atoms. B(1) is bonded in a 8-coordinate geometry to two equivalent Na(1), two equivalent Mg(4), and four equivalent Mg(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaMg6B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.834
_cell_length_b   6.324
_cell_length_c   6.324
_cell_angle_alpha   119.821
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   167.714
_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
  B  B0  1  0.500  0.670  0.330  1.0
  Mg  Mg1  1  0.500  0.165  0.338  1.0
  Mg  Mg2  1  0.500  0.662  0.835  1.0
  Mg  Mg3  1  0.000  0.357  0.179  1.0
  Mg  Mg4  1  0.000  0.821  0.643  1.0
  Mg  Mg5  1  0.000  0.336  0.664  1.0
  Mg  Mg6  1  0.000  0.825  0.175  1.0
  Na  Na7  1  0.500  0.164  0.836  1.0
[/CIF]
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The structure described by NaMg6B crystallizes in the orthorhombic Amm2 space group. Na(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent B(1) atoms to form NaMg10B2 cuboctahedra that share corners with six equivalent Na(1)Mg10B2 cuboctahedra, edges with four equivalent Mg(3)Na2Mg10 cuboctahedra, faces with two equivalent Na(1)Mg10B2 cuboctahedra, and faces with two equivalent Mg(3)Na2Mg10 cuboctahedra. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 2-coordinate geometry to two equivalent Na(1), two equivalent Mg(2), two equivalent Mg(3), and two equivalent Mg(4) atoms. In the second Mg site, Mg(2) is bonded in a 12-coordinate geometry to two equivalent Na(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent B(1) atoms. In the third Mg site, Mg(3) is bonded to two equivalent Na(1), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(2) atoms to form distorted MgNa2Mg10 cuboctahedra that share corners with six equivalent Mg(3)Na2Mg10 cuboctahedra, edges with four equivalent Na(1)Mg10B2 cuboctahedra, faces with two equivalent Na(1)Mg10B2 cuboctahedra, and faces with two equivalent Mg(3)Na2Mg10 cuboctahedra. In the fourth Mg site, Mg(4) is bonded in a 12-coordinate geometry to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent B(1) atoms. B(1) is bonded in a 8-coordinate geometry to two equivalent Na(1), two equivalent Mg(4), and four equivalent Mg(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaMg6B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.834
_cell_length_b   6.324
_cell_length_c   6.324
_cell_angle_alpha   119.821
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   167.714
_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
  B  B0  1  0.500  0.670  0.330  1.0
  Mg  Mg1  1  0.500  0.165  0.338  1.0
  Mg  Mg2  1  0.500  0.662  0.835  1.0
  Mg  Mg3  1  0.000  0.357  0.179  1.0
  Mg  Mg4  1  0.000  0.821  0.643  1.0
  Mg  Mg5  1  0.000  0.336  0.664  1.0
  Mg  Mg6  1  0.000  0.825  0.175  1.0
  Na  Na7  1  0.500  0.164  0.836  1.0
[/CIF]
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