The material described by Na5MnO4 crystallizes in the orthorhombic Pmn2_1 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form distorted NaO4 tetrahedra that share corners with four equivalent Mn(1)O4 trigonal pyramids. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to one O(1), one O(2), and two equivalent O(3) atoms. In the third Na site, Na(3) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(3) atoms. Mn(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form distorted MnO4 trigonal pyramids that share corners with four equivalent Na(1)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 8-coordinate geometry to one Na(1), two equivalent Na(2), four equivalent Na(3), and one Mn(1) atom. In the second O site, O(2) is bonded to one Na(1), two equivalent Na(2), two equivalent Na(3), and one Mn(1) atom to form a mixture of distorted corner and edge-sharing ONa5Mn pentagonal pyramids. The corner-sharing octahedral tilt angles range from 67-68°. In the third O site, O(3) is bonded to one Na(1), two equivalent Na(2), two equivalent Na(3), and one Mn(1) atom to form a mixture of corner and edge-sharing ONa5Mn octahedra. The corner-sharing octahedral tilt angles range from 45-49°. is represented by the CIF file [CIF]
data_Na5MnO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.757
_cell_length_b   5.951
_cell_length_c   7.665
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   262.587
_cell_formula_units_Z   2
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
  Mn  Mn0  1  0.495  0.175  0.500  1.0
  Mn  Mn1  1  0.995  0.825  0.000  1.0
  Na  Na2  1  0.242  0.681  0.500  1.0
  Na  Na3  1  0.742  0.319  0.000  1.0
  Na  Na4  1  0.746  0.606  0.302  1.0
  Na  Na5  1  0.246  0.394  0.802  1.0
  Na  Na6  1  0.746  0.606  0.698  1.0
  Na  Na7  1  0.246  0.394  0.198  1.0
  Na  Na8  1  0.436  0.928  0.821  1.0
  Na  Na9  1  0.436  0.928  0.179  1.0
  Na  Na10  1  0.936  0.072  0.321  1.0
  Na  Na11  1  0.936  0.072  0.679  1.0
  O  O12  1  0.612  0.880  0.500  1.0
  O  O13  1  0.112  0.120  0.000  1.0
  O  O14  1  0.193  0.283  0.500  1.0
  O  O15  1  0.693  0.717  0.000  1.0
  O  O16  1  0.594  0.258  0.275  1.0
  O  O17  1  0.094  0.742  0.225  1.0
  O  O18  1  0.094  0.742  0.775  1.0
  O  O19  1  0.594  0.258  0.725  1.0
[/CIF]
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The material described by Na5MnO4 crystallizes in the orthorhombic Pmn2_1 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form distorted NaO4 tetrahedra that share corners with four equivalent Mn(1)O4 trigonal pyramids. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to one O(1), one O(2), and two equivalent O(3) atoms. In the third Na site, Na(3) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(3) atoms. Mn(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form distorted MnO4 trigonal pyramids that share corners with four equivalent Na(1)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 8-coordinate geometry to one Na(1), two equivalent Na(2), four equivalent Na(3), and one Mn(1) atom. In the second O site, O(2) is bonded to one Na(1), two equivalent Na(2), two equivalent Na(3), and one Mn(1) atom to form a mixture of distorted corner and edge-sharing ONa5Mn pentagonal pyramids. The corner-sharing octahedral tilt angles range from 67-68°. In the third O site, O(3) is bonded to one Na(1), two equivalent Na(2), two equivalent Na(3), and one Mn(1) atom to form a mixture of corner and edge-sharing ONa5Mn octahedra. The corner-sharing octahedral tilt angles range from 45-49°. is represented by the CIF file [CIF]
data_Na5MnO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.757
_cell_length_b   5.951
_cell_length_c   7.665
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   262.587
_cell_formula_units_Z   2
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
  Mn  Mn0  1  0.495  0.175  0.500  1.0
  Mn  Mn1  1  0.995  0.825  0.000  1.0
  Na  Na2  1  0.242  0.681  0.500  1.0
  Na  Na3  1  0.742  0.319  0.000  1.0
  Na  Na4  1  0.746  0.606  0.302  1.0
  Na  Na5  1  0.246  0.394  0.802  1.0
  Na  Na6  1  0.746  0.606  0.698  1.0
  Na  Na7  1  0.246  0.394  0.198  1.0
  Na  Na8  1  0.436  0.928  0.821  1.0
  Na  Na9  1  0.436  0.928  0.179  1.0
  Na  Na10  1  0.936  0.072  0.321  1.0
  Na  Na11  1  0.936  0.072  0.679  1.0
  O  O12  1  0.612  0.880  0.500  1.0
  O  O13  1  0.112  0.120  0.000  1.0
  O  O14  1  0.193  0.283  0.500  1.0
  O  O15  1  0.693  0.717  0.000  1.0
  O  O16  1  0.594  0.258  0.275  1.0
  O  O17  1  0.094  0.742  0.225  1.0
  O  O18  1  0.094  0.742  0.775  1.0
  O  O19  1  0.594  0.258  0.725  1.0
[/CIF]
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