The compound described by NaMg6MnO8 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 Mn(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 Mn(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 Mn(1)O6 octahedra, and edges with four equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. Mn(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form MnO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with four equivalent Mn(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 Mn(1) atom to form ONaMg4Mn octahedra that share corners with six equivalent O(1)NaMg4Mn octahedra, edges with four equivalent O(3)Mg4Mn2 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)Mg4Mn2 octahedra, edges with four equivalent O(4)Na2Mg4 octahedra, and edges with four equivalent O(1)NaMg4Mn octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the third O site, O(3) is bonded to two equivalent Mg(1), two equivalent Mg(3), and two equivalent Mn(1) atoms to form OMg4Mn2 octahedra that share corners with two equivalent O(4)Na2Mg4 octahedra, corners with four equivalent O(3)Mg4Mn2 octahedra, edges with four equivalent O(3)Mg4Mn2 octahedra, edges with four equivalent O(2)Mg6 octahedra, and edges with four equivalent O(1)NaMg4Mn 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)Mg4Mn2 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)NaMg4Mn octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_NaMg6MnO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.501
_cell_length_b   4.332
_cell_length_c   4.332
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   159.563
_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  0.259  0.000  0.500  1.0
  Mg  Mg4  1  0.741  0.000  0.500  1.0
  Mg  Mg5  1  0.259  0.500  0.000  1.0
  Mg  Mg6  1  0.741  0.500  0.000  1.0
  Mn  Mn7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.226  0.000  0.000  1.0
  O  O9  1  0.774  0.000  0.000  1.0
  O  O10  1  0.246  0.500  0.500  1.0
  O  O11  1  0.754  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 compound described by NaMg6MnO8 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 Mn(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 Mn(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 Mn(1)O6 octahedra, and edges with four equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. Mn(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form MnO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with four equivalent Mn(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 Mn(1) atom to form ONaMg4Mn octahedra that share corners with six equivalent O(1)NaMg4Mn octahedra, edges with four equivalent O(3)Mg4Mn2 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)Mg4Mn2 octahedra, edges with four equivalent O(4)Na2Mg4 octahedra, and edges with four equivalent O(1)NaMg4Mn octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the third O site, O(3) is bonded to two equivalent Mg(1), two equivalent Mg(3), and two equivalent Mn(1) atoms to form OMg4Mn2 octahedra that share corners with two equivalent O(4)Na2Mg4 octahedra, corners with four equivalent O(3)Mg4Mn2 octahedra, edges with four equivalent O(3)Mg4Mn2 octahedra, edges with four equivalent O(2)Mg6 octahedra, and edges with four equivalent O(1)NaMg4Mn 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)Mg4Mn2 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)NaMg4Mn octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_NaMg6MnO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.501
_cell_length_b   4.332
_cell_length_c   4.332
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   159.563
_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  0.259  0.000  0.500  1.0
  Mg  Mg4  1  0.741  0.000  0.500  1.0
  Mg  Mg5  1  0.259  0.500  0.000  1.0
  Mg  Mg6  1  0.741  0.500  0.000  1.0
  Mn  Mn7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.226  0.000  0.000  1.0
  O  O9  1  0.774  0.000  0.000  1.0
  O  O10  1  0.246  0.500  0.500  1.0
  O  O11  1  0.754  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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