The material described by NaMg6CoO8 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm space group. Na(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form NaO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Na(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 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 Co(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 Na(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 MgO6 octahedra that share corners with six equivalent Mg(3)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. Co(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form CoO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with four equivalent Co(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. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Na(1), four equivalent Mg(3), and one Co(1) atom to form ONaMg4Co octahedra that share corners with six equivalent O(1)NaMg4Co octahedra, edges with four equivalent O(3)Mg4Co2 octahedra, edges with four equivalent O(2)Mg6 octahedra, and edges with four equivalent O(4)Na2Mg4 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. 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)Mg4Co2 octahedra, edges with four equivalent O(4)Na2Mg4 octahedra, and edges with four equivalent O(1)NaMg4Co octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the third O site, O(3) is bonded to two equivalent Mg(1), two equivalent Mg(3), and two equivalent Co(1) atoms to form OMg4Co2 octahedra that share corners with two equivalent O(4)Na2Mg4 octahedra, corners with four equivalent O(3)Mg4Co2 octahedra, edges with four equivalent O(3)Mg4Co2 octahedra, edges with four equivalent O(2)Mg6 octahedra, and edges with four equivalent O(1)NaMg4Co octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to two equivalent Na(1), two equivalent Mg(2), and two equivalent Mg(3) atoms to form ONa2Mg4 octahedra that share corners with two equivalent O(3)Mg4Co2 octahedra, corners with four equivalent O(4)Na2Mg4 octahedra, edges with four equivalent O(2)Mg6 octahedra, edges with four equivalent O(4)Na2Mg4 octahedra, and edges with four equivalent O(1)NaMg4Co octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_NaMg6CoO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.430
_cell_length_b   4.320
_cell_length_c   4.320
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   157.322
_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
  Na  Na0  1  0.500  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  0.255  0.000  0.500  1.0
  Mg  Mg4  1  0.745  0.000  0.500  1.0
  Mg  Mg5  1  0.255  0.500  0.000  1.0
  Mg  Mg6  1  0.745  0.500  0.000  1.0
  Co  Co7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.222  0.000  0.000  1.0
  O  O9  1  0.778  0.000  0.000  1.0
  O  O10  1  0.247  0.500  0.500  1.0
  O  O11  1  0.753  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 described by NaMg6CoO8 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm space group. Na(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form NaO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Na(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 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 Co(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 Na(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 MgO6 octahedra that share corners with six equivalent Mg(3)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. Co(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form CoO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with four equivalent Co(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. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Na(1), four equivalent Mg(3), and one Co(1) atom to form ONaMg4Co octahedra that share corners with six equivalent O(1)NaMg4Co octahedra, edges with four equivalent O(3)Mg4Co2 octahedra, edges with four equivalent O(2)Mg6 octahedra, and edges with four equivalent O(4)Na2Mg4 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. 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)Mg4Co2 octahedra, edges with four equivalent O(4)Na2Mg4 octahedra, and edges with four equivalent O(1)NaMg4Co octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the third O site, O(3) is bonded to two equivalent Mg(1), two equivalent Mg(3), and two equivalent Co(1) atoms to form OMg4Co2 octahedra that share corners with two equivalent O(4)Na2Mg4 octahedra, corners with four equivalent O(3)Mg4Co2 octahedra, edges with four equivalent O(3)Mg4Co2 octahedra, edges with four equivalent O(2)Mg6 octahedra, and edges with four equivalent O(1)NaMg4Co octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to two equivalent Na(1), two equivalent Mg(2), and two equivalent Mg(3) atoms to form ONa2Mg4 octahedra that share corners with two equivalent O(3)Mg4Co2 octahedra, corners with four equivalent O(4)Na2Mg4 octahedra, edges with four equivalent O(2)Mg6 octahedra, edges with four equivalent O(4)Na2Mg4 octahedra, and edges with four equivalent O(1)NaMg4Co octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_NaMg6CoO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.430
_cell_length_b   4.320
_cell_length_c   4.320
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   157.322
_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
  Na  Na0  1  0.500  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  0.255  0.000  0.500  1.0
  Mg  Mg4  1  0.745  0.000  0.500  1.0
  Mg  Mg5  1  0.255  0.500  0.000  1.0
  Mg  Mg6  1  0.745  0.500  0.000  1.0
  Co  Co7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.222  0.000  0.000  1.0
  O  O9  1  0.778  0.000  0.000  1.0
  O  O10  1  0.247  0.500  0.500  1.0
  O  O11  1  0.753  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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