The material described by Na4MgMn2O6 crystallizes in the triclinic P1 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(5), and one O(6) atom. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(4), and one O(6) atom. In the third Na site, Na(3) is bonded in a 3-coordinate geometry to one O(1), one O(2), one O(3), one O(5), and one O(6) atom. In the fourth Na site, Na(4) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted NaO6 octahedra that share corners with four equivalent Mg(1)O4 tetrahedra,  a cornercorner with one Mn(1)O5 trigonal bipyramid, edges with three equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(1)O5 trigonal bipyramids. Mg(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form distorted MgO4 tetrahedra that share corners with four equivalent Na(4)O6 octahedra, corners with four equivalent Mn(2)O6 octahedra,  a cornercorner with one Mn(1)O5 trigonal bipyramid, and  an edgeedge with one Mn(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 28-69°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(3), one O(4), one O(5), and one O(6) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one Na(4)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mg(1)O4 tetrahedra, edges with two equivalent Na(4)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and  an edgeedge with one Mg(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 65-83°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted MnO6 octahedra that share corners with four equivalent Mg(1)O4 tetrahedra,  a cornercorner with one Mn(1)O5 trigonal bipyramid, edges with three equivalent Na(4)O6 octahedra, and edges with two equivalent Mn(1)O5 trigonal bipyramids. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Na(1), one Na(2), one Na(3), one Na(4), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(3), one Na(4), one Mg(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a 7-coordinate geometry to one Na(1), one Na(2), one Na(3), one Na(4), one Mg(1), one Mn(1), and one Mn(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Na(2), one Na(4), one Mg(1), one Mn(1), and one Mn(2) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Na(1), one Na(3), one Na(4), one Mg(1), one Mn(1), and one Mn(2) atom. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Na(1), one Na(2), one Na(3), one Na(4), one Mn(1), and one Mn(2) atom. is represented by the CIF card [CIF]
data_Na4MgMn2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.583
_cell_length_b   5.580
_cell_length_c   11.149
_cell_angle_alpha   89.520
_cell_angle_beta   153.992
_cell_angle_gamma   103.267
_symmetry_Int_Tables_number   1
_cell_volume   154.868
_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  0.301  0.378  0.908  1.0
  Na  Na1  1  0.117  0.283  0.263  1.0
  Na  Na2  1  0.965  0.816  0.727  1.0
  Na  Na3  1  0.024  0.514  0.004  1.0
  Mg  Mg4  1  0.192  0.868  0.405  1.0
  Mn  Mn5  1  0.426  0.811  0.739  1.0
  Mn  Mn6  1  0.717  0.159  0.356  1.0
  O  O7  1  0.304  0.117  0.747  1.0
  O  O8  1  0.636  0.885  0.199  1.0
  O  O9  1  0.192  0.533  0.474  1.0
  O  O10  1  0.115  0.869  0.193  1.0
  O  O11  1  0.911  0.091  0.869  1.0
  O  O12  1  0.870  0.494  0.537  1.0
[/CIF]
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The material described by Na4MgMn2O6 crystallizes in the triclinic P1 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(5), and one O(6) atom. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(4), and one O(6) atom. In the third Na site, Na(3) is bonded in a 3-coordinate geometry to one O(1), one O(2), one O(3), one O(5), and one O(6) atom. In the fourth Na site, Na(4) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted NaO6 octahedra that share corners with four equivalent Mg(1)O4 tetrahedra,  a cornercorner with one Mn(1)O5 trigonal bipyramid, edges with three equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(1)O5 trigonal bipyramids. Mg(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form distorted MgO4 tetrahedra that share corners with four equivalent Na(4)O6 octahedra, corners with four equivalent Mn(2)O6 octahedra,  a cornercorner with one Mn(1)O5 trigonal bipyramid, and  an edgeedge with one Mn(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 28-69°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(3), one O(4), one O(5), and one O(6) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one Na(4)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mg(1)O4 tetrahedra, edges with two equivalent Na(4)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and  an edgeedge with one Mg(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 65-83°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted MnO6 octahedra that share corners with four equivalent Mg(1)O4 tetrahedra,  a cornercorner with one Mn(1)O5 trigonal bipyramid, edges with three equivalent Na(4)O6 octahedra, and edges with two equivalent Mn(1)O5 trigonal bipyramids. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Na(1), one Na(2), one Na(3), one Na(4), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(3), one Na(4), one Mg(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a 7-coordinate geometry to one Na(1), one Na(2), one Na(3), one Na(4), one Mg(1), one Mn(1), and one Mn(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Na(2), one Na(4), one Mg(1), one Mn(1), and one Mn(2) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Na(1), one Na(3), one Na(4), one Mg(1), one Mn(1), and one Mn(2) atom. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Na(1), one Na(2), one Na(3), one Na(4), one Mn(1), and one Mn(2) atom. is represented by the CIF card [CIF]
data_Na4MgMn2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.583
_cell_length_b   5.580
_cell_length_c   11.149
_cell_angle_alpha   89.520
_cell_angle_beta   153.992
_cell_angle_gamma   103.267
_symmetry_Int_Tables_number   1
_cell_volume   154.868
_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  0.301  0.378  0.908  1.0
  Na  Na1  1  0.117  0.283  0.263  1.0
  Na  Na2  1  0.965  0.816  0.727  1.0
  Na  Na3  1  0.024  0.514  0.004  1.0
  Mg  Mg4  1  0.192  0.868  0.405  1.0
  Mn  Mn5  1  0.426  0.811  0.739  1.0
  Mn  Mn6  1  0.717  0.159  0.356  1.0
  O  O7  1  0.304  0.117  0.747  1.0
  O  O8  1  0.636  0.885  0.199  1.0
  O  O9  1  0.192  0.533  0.474  1.0
  O  O10  1  0.115  0.869  0.193  1.0
  O  O11  1  0.911  0.091  0.869  1.0
  O  O12  1  0.870  0.494  0.537  1.0
[/CIF]
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