The crystal structure described by Mg6NbC crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 11-coordinate geometry to one Mg(1), two equivalent Mg(2), two equivalent Mg(4), four equivalent Mg(3), and two equivalent Nb(1) atoms. In the second Mg site, Mg(2) is bonded in a 10-coordinate geometry to two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(3) atoms. In the third Mg site, Mg(3) is bonded in a single-bond geometry to two equivalent Mg(2), four equivalent Mg(1), and one C(1) atom. In the fourth Mg site, Mg(4) is bonded in a single-bond geometry to two equivalent Mg(2), four equivalent Mg(1), and one C(1) atom. Nb(1) is bonded in a linear geometry to four equivalent Mg(1) and two equivalent C(1) atoms. C(1) is bonded to one Mg(4), two equivalent Mg(3), and two equivalent Nb(1) atoms to form corner-sharing CMg3Nb2 square pyramids. is represented by the CIF file [CIF]
data_Mg6NbC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.247
_cell_length_b   6.247
_cell_length_c   4.411
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   102.561
_symmetry_Int_Tables_number   1
_cell_volume   168.047
_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
  Mg  Mg0  1  0.790  0.597  0.000  1.0
  Mg  Mg1  1  0.403  0.210  0.000  1.0
  Mg  Mg2  1  0.295  0.705  0.000  1.0
  Mg  Mg3  1  0.579  0.878  0.500  1.0
  Mg  Mg4  1  0.122  0.421  0.500  1.0
  Mg  Mg5  1  0.083  0.917  0.500  1.0
  Nb  Nb6  1  0.871  0.129  0.000  1.0
  C  C7  1  0.857  0.143  0.500  1.0
[/CIF]
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The crystal structure described by Mg6NbC crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 11-coordinate geometry to one Mg(1), two equivalent Mg(2), two equivalent Mg(4), four equivalent Mg(3), and two equivalent Nb(1) atoms. In the second Mg site, Mg(2) is bonded in a 10-coordinate geometry to two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(3) atoms. In the third Mg site, Mg(3) is bonded in a single-bond geometry to two equivalent Mg(2), four equivalent Mg(1), and one C(1) atom. In the fourth Mg site, Mg(4) is bonded in a single-bond geometry to two equivalent Mg(2), four equivalent Mg(1), and one C(1) atom. Nb(1) is bonded in a linear geometry to four equivalent Mg(1) and two equivalent C(1) atoms. C(1) is bonded to one Mg(4), two equivalent Mg(3), and two equivalent Nb(1) atoms to form corner-sharing CMg3Nb2 square pyramids. is represented by the CIF file [CIF]
data_Mg6NbC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.247
_cell_length_b   6.247
_cell_length_c   4.411
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   102.561
_symmetry_Int_Tables_number   1
_cell_volume   168.047
_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
  Mg  Mg0  1  0.790  0.597  0.000  1.0
  Mg  Mg1  1  0.403  0.210  0.000  1.0
  Mg  Mg2  1  0.295  0.705  0.000  1.0
  Mg  Mg3  1  0.579  0.878  0.500  1.0
  Mg  Mg4  1  0.122  0.421  0.500  1.0
  Mg  Mg5  1  0.083  0.917  0.500  1.0
  Nb  Nb6  1  0.871  0.129  0.000  1.0
  C  C7  1  0.857  0.143  0.500  1.0
[/CIF]
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