The material structure described by Mg6AlCO8 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(1) and four equivalent O(4) atoms to form distorted MgO6 octahedra that share corners with two equivalent Al(1)O6 octahedra, corners with four equivalent Mg(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. In the second Mg site, Mg(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form a mixture of corner and edge-sharing MgO6 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 Al(1)O6 octahedra, and edges with four equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-18°. Al(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form AlO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Al(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. C(1) is bonded in a square co-planar geometry to four equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Mg(1), four equivalent Mg(3), and one Al(1) atom. In the second O site, O(2) is bonded to one Mg(2) and four equivalent Mg(3) atoms to form OMg5 square pyramids that share corners with four equivalent O(3)Mg2Al2C2 octahedra, corners with five equivalent O(2)Mg5 square pyramids, and edges with four equivalent O(4)Mg6 octahedra. The corner-sharing octahedral tilt angles are 81°. In the third O site, O(3) is bonded to two equivalent Mg(3), two equivalent Al(1), and two equivalent C(1) atoms to form OMg2Al2C2 octahedra that share corners with two equivalent O(4)Mg6 octahedra, corners with four equivalent O(3)Mg2Al2C2 octahedra, corners with four equivalent O(2)Mg5 square pyramids, and edges with four equivalent O(3)Mg2Al2C2 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to two equivalent Mg(1), two equivalent Mg(2), and two equivalent Mg(3) atoms to form OMg6 octahedra that share corners with two equivalent O(3)Mg2Al2C2 octahedra, corners with four equivalent O(4)Mg6 octahedra, edges with four equivalent O(4)Mg6 octahedra, and edges with four equivalent O(2)Mg5 square pyramids. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg6AlCO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.152
_cell_length_b   4.106
_cell_length_c   4.106
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   154.298
_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  0.500  0.000  0.000  1.0
  Mg  Mg1  1  0.500  0.500  0.500  1.0
  Mg  Mg2  1  0.243  0.000  0.500  1.0
  Mg  Mg3  1  0.757  0.000  0.500  1.0
  Mg  Mg4  1  0.243  0.500  0.000  1.0
  Mg  Mg5  1  0.757  0.500  0.000  1.0
  Al  Al6  1  0.000  0.000  0.000  1.0
  C  C7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.209  0.000  0.000  1.0
  O  O9  1  0.791  0.000  0.000  1.0
  O  O10  1  0.279  0.500  0.500  1.0
  O  O11  1  0.721  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 Mg6AlCO8 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(1) and four equivalent O(4) atoms to form distorted MgO6 octahedra that share corners with two equivalent Al(1)O6 octahedra, corners with four equivalent Mg(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. In the second Mg site, Mg(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form a mixture of corner and edge-sharing MgO6 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 Al(1)O6 octahedra, and edges with four equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-18°. Al(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form AlO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Al(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. C(1) is bonded in a square co-planar geometry to four equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Mg(1), four equivalent Mg(3), and one Al(1) atom. In the second O site, O(2) is bonded to one Mg(2) and four equivalent Mg(3) atoms to form OMg5 square pyramids that share corners with four equivalent O(3)Mg2Al2C2 octahedra, corners with five equivalent O(2)Mg5 square pyramids, and edges with four equivalent O(4)Mg6 octahedra. The corner-sharing octahedral tilt angles are 81°. In the third O site, O(3) is bonded to two equivalent Mg(3), two equivalent Al(1), and two equivalent C(1) atoms to form OMg2Al2C2 octahedra that share corners with two equivalent O(4)Mg6 octahedra, corners with four equivalent O(3)Mg2Al2C2 octahedra, corners with four equivalent O(2)Mg5 square pyramids, and edges with four equivalent O(3)Mg2Al2C2 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to two equivalent Mg(1), two equivalent Mg(2), and two equivalent Mg(3) atoms to form OMg6 octahedra that share corners with two equivalent O(3)Mg2Al2C2 octahedra, corners with four equivalent O(4)Mg6 octahedra, edges with four equivalent O(4)Mg6 octahedra, and edges with four equivalent O(2)Mg5 square pyramids. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg6AlCO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.152
_cell_length_b   4.106
_cell_length_c   4.106
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   154.298
_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  0.500  0.000  0.000  1.0
  Mg  Mg1  1  0.500  0.500  0.500  1.0
  Mg  Mg2  1  0.243  0.000  0.500  1.0
  Mg  Mg3  1  0.757  0.000  0.500  1.0
  Mg  Mg4  1  0.243  0.500  0.000  1.0
  Mg  Mg5  1  0.757  0.500  0.000  1.0
  Al  Al6  1  0.000  0.000  0.000  1.0
  C  C7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.209  0.000  0.000  1.0
  O  O9  1  0.791  0.000  0.000  1.0
  O  O10  1  0.279  0.500  0.500  1.0
  O  O11  1  0.721  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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