The material structure described by Mg6CeBO8 crystallizes in the tetragonal P4/mmm space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Ce(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. In the second Mg site, Mg(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Mg(2)O6 octahedra, edges with four equivalent B(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. In the third Mg site, Mg(3) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted MgO6 octahedra that share corners with six equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with two equivalent Ce(1)O6 octahedra, edges with two equivalent B(1)O6 octahedra, and edges with four equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. Ce(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form CeO6 octahedra that share corners with two equivalent B(1)O6 octahedra, corners with four equivalent Ce(1)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. B(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form distorted BO6 octahedra that share corners with two equivalent Ce(1)O6 octahedra, corners with four equivalent B(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Mg(3), one Ce(1), and one B(1) atom to form distorted OCeMg4B square pyramids that share corners with six equivalent O(1)CeMg4B square pyramids, edges with four equivalent O(3)Ce2Mg4 octahedra, edges with four equivalent O(4)Mg4B2 octahedra, and edges with four equivalent O(2)Mg6 octahedra. In the second O site, O(2) is bonded to one Mg(1), one Mg(2), and four equivalent Mg(3) atoms to form OMg6 octahedra that share corners with six equivalent O(2)Mg6 octahedra, edges with four equivalent O(3)Ce2Mg4 octahedra, edges with four equivalent O(4)Mg4B2 octahedra, and edges with four equivalent O(1)CeMg4B square pyramids. The corner-sharing octahedral tilt angles range from 0-12°. In the third O site, O(3) is bonded to two equivalent Mg(1), two equivalent Mg(3), and two equivalent Ce(1) atoms to form OCe2Mg4 octahedra that share corners with two equivalent O(4)Mg4B2 octahedra, corners with four equivalent O(3)Ce2Mg4 octahedra, edges with four equivalent O(3)Ce2Mg4 octahedra, edges with four equivalent O(2)Mg6 octahedra, and edges with four equivalent O(1)CeMg4B square pyramids. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to two equivalent Mg(2), two equivalent Mg(3), and two equivalent B(1) atoms to form distorted OMg4B2 octahedra that share corners with two equivalent O(3)Ce2Mg4 octahedra, corners with four equivalent O(4)Mg4B2 octahedra, edges with four equivalent O(4)Mg4B2 octahedra, edges with four equivalent O(2)Mg6 octahedra, and edges with four equivalent O(1)CeMg4B square pyramids. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_CeMg6BO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.147
_cell_length_b   4.464
_cell_length_c   4.464
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   182.273
_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  0.000  0.000  0.000  1.0
  Mg  Mg1  1  0.000  0.500  0.500  1.0
  Mg  Mg2  1  0.500  0.500  0.500  1.0
  Mg  Mg3  1  0.281  0.000  0.500  1.0
  Mg  Mg4  1  0.719  0.000  0.500  1.0
  Mg  Mg5  1  0.281  0.500  0.000  1.0
  Mg  Mg6  1  0.719  0.500  0.000  1.0
  B  B7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.250  0.000  0.000  1.0
  O  O9  1  0.750  0.000  0.000  1.0
  O  O10  1  0.256  0.500  0.500  1.0
  O  O11  1  0.744  0.500  0.500  1.0
  O  O12  1  0.000  0.000  0.500  1.0
  O  O13  1  0.500  0.000  0.500  1.0
  O  O14  1  0.000  0.500  0.000  1.0
  O  O15  1  0.500  0.500  0.000  1.0
[/CIF]
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The material structure described by Mg6CeBO8 crystallizes in the tetragonal P4/mmm space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Ce(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. In the second Mg site, Mg(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Mg(2)O6 octahedra, edges with four equivalent B(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. In the third Mg site, Mg(3) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted MgO6 octahedra that share corners with six equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with two equivalent Ce(1)O6 octahedra, edges with two equivalent B(1)O6 octahedra, and edges with four equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. Ce(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form CeO6 octahedra that share corners with two equivalent B(1)O6 octahedra, corners with four equivalent Ce(1)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. B(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form distorted BO6 octahedra that share corners with two equivalent Ce(1)O6 octahedra, corners with four equivalent B(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Mg(3), one Ce(1), and one B(1) atom to form distorted OCeMg4B square pyramids that share corners with six equivalent O(1)CeMg4B square pyramids, edges with four equivalent O(3)Ce2Mg4 octahedra, edges with four equivalent O(4)Mg4B2 octahedra, and edges with four equivalent O(2)Mg6 octahedra. In the second O site, O(2) is bonded to one Mg(1), one Mg(2), and four equivalent Mg(3) atoms to form OMg6 octahedra that share corners with six equivalent O(2)Mg6 octahedra, edges with four equivalent O(3)Ce2Mg4 octahedra, edges with four equivalent O(4)Mg4B2 octahedra, and edges with four equivalent O(1)CeMg4B square pyramids. The corner-sharing octahedral tilt angles range from 0-12°. In the third O site, O(3) is bonded to two equivalent Mg(1), two equivalent Mg(3), and two equivalent Ce(1) atoms to form OCe2Mg4 octahedra that share corners with two equivalent O(4)Mg4B2 octahedra, corners with four equivalent O(3)Ce2Mg4 octahedra, edges with four equivalent O(3)Ce2Mg4 octahedra, edges with four equivalent O(2)Mg6 octahedra, and edges with four equivalent O(1)CeMg4B square pyramids. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to two equivalent Mg(2), two equivalent Mg(3), and two equivalent B(1) atoms to form distorted OMg4B2 octahedra that share corners with two equivalent O(3)Ce2Mg4 octahedra, corners with four equivalent O(4)Mg4B2 octahedra, edges with four equivalent O(4)Mg4B2 octahedra, edges with four equivalent O(2)Mg6 octahedra, and edges with four equivalent O(1)CeMg4B square pyramids. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_CeMg6BO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.147
_cell_length_b   4.464
_cell_length_c   4.464
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   182.273
_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  0.000  0.000  0.000  1.0
  Mg  Mg1  1  0.000  0.500  0.500  1.0
  Mg  Mg2  1  0.500  0.500  0.500  1.0
  Mg  Mg3  1  0.281  0.000  0.500  1.0
  Mg  Mg4  1  0.719  0.000  0.500  1.0
  Mg  Mg5  1  0.281  0.500  0.000  1.0
  Mg  Mg6  1  0.719  0.500  0.000  1.0
  B  B7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.250  0.000  0.000  1.0
  O  O9  1  0.750  0.000  0.000  1.0
  O  O10  1  0.256  0.500  0.500  1.0
  O  O11  1  0.744  0.500  0.500  1.0
  O  O12  1  0.000  0.000  0.500  1.0
  O  O13  1  0.500  0.000  0.500  1.0
  O  O14  1  0.000  0.500  0.000  1.0
  O  O15  1  0.500  0.500  0.000  1.0
[/CIF]
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