The compound described by Mg6CeB crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 2-coordinate geometry to two equivalent Mg(2) and two equivalent Mg(4) 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 distorted single-bond geometry to two equivalent Mg(2), two equivalent Mg(4), and one B(1) atom. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Ce(1) atoms to form a mixture of distorted corner and face-sharing MgCe2Mg10 cuboctahedra. Ce(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Mg(4) and two equivalent B(1) atoms. B(1) is bonded in a 4-coordinate geometry to two equivalent Mg(3) and two equivalent Ce(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CeMg6B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.487
_cell_length_b   6.487
_cell_length_c   4.349
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   103.237
_symmetry_Int_Tables_number   1
_cell_volume   178.142
_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
  Ce  Ce0  1  0.881  0.119  0.000  1.0
  Mg  Mg1  1  0.798  0.576  0.000  1.0
  Mg  Mg2  1  0.424  0.202  0.000  1.0
  Mg  Mg3  1  0.309  0.691  0.000  1.0
  Mg  Mg4  1  0.592  0.856  0.500  1.0
  Mg  Mg5  1  0.144  0.408  0.500  1.0
  Mg  Mg6  1  0.110  0.890  0.500  1.0
  B  B7  1  0.742  0.258  0.500  1.0
[/CIF]
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The compound described by Mg6CeB crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 2-coordinate geometry to two equivalent Mg(2) and two equivalent Mg(4) 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 distorted single-bond geometry to two equivalent Mg(2), two equivalent Mg(4), and one B(1) atom. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Ce(1) atoms to form a mixture of distorted corner and face-sharing MgCe2Mg10 cuboctahedra. Ce(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Mg(4) and two equivalent B(1) atoms. B(1) is bonded in a 4-coordinate geometry to two equivalent Mg(3) and two equivalent Ce(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CeMg6B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.487
_cell_length_b   6.487
_cell_length_c   4.349
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   103.237
_symmetry_Int_Tables_number   1
_cell_volume   178.142
_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
  Ce  Ce0  1  0.881  0.119  0.000  1.0
  Mg  Mg1  1  0.798  0.576  0.000  1.0
  Mg  Mg2  1  0.424  0.202  0.000  1.0
  Mg  Mg3  1  0.309  0.691  0.000  1.0
  Mg  Mg4  1  0.592  0.856  0.500  1.0
  Mg  Mg5  1  0.144  0.408  0.500  1.0
  Mg  Mg6  1  0.110  0.890  0.500  1.0
  B  B7  1  0.742  0.258  0.500  1.0
[/CIF]
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