The structure described by NaMn2O4 crystallizes in the orthorhombic Pbcm space group. Na(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Mn(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 1-44°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Na(1) and three equivalent Mn(1) atoms to form distorted ONa2Mn3 trigonal bipyramids that share corners with four equivalent O(3)Na2Mn4 octahedra, corners with five equivalent O(2)Na2Mn2 tetrahedra, corners with two equivalent O(1)Na2Mn3 trigonal bipyramids, edges with three equivalent O(3)Na2Mn4 octahedra,  an edgeedge with one O(2)Na2Mn2 tetrahedra, and edges with five equivalent O(1)Na2Mn3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 10-43°. In the second O site, O(2) is bonded to two equivalent Na(1) and two equivalent Mn(1) atoms to form distorted ONa2Mn2 tetrahedra that share corners with two equivalent O(2)Na2Mn2 tetrahedra, corners with ten equivalent O(1)Na2Mn3 trigonal bipyramids, edges with four equivalent O(3)Na2Mn4 octahedra, and edges with two equivalent O(1)Na2Mn3 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Na(1) and four equivalent Mn(1) atoms to form ONa2Mn4 octahedra that share corners with two equivalent O(3)Na2Mn4 octahedra, corners with eight equivalent O(1)Na2Mn3 trigonal bipyramids, edges with two equivalent O(3)Na2Mn4 octahedra, edges with four equivalent O(2)Na2Mn2 tetrahedra, and edges with six equivalent O(1)Na2Mn3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaMn2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.017
_cell_length_b   9.822
_cell_length_c   9.908
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   293.633
_cell_formula_units_Z   4
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  0.753  0.072  0.613  1.0
  Mn  Mn1  1  0.753  0.572  0.887  1.0
  Mn  Mn2  1  0.753  0.428  0.613  1.0
  Mn  Mn3  1  0.753  0.928  0.887  1.0
  Mn  Mn4  1  0.247  0.072  0.113  1.0
  Mn  Mn5  1  0.247  0.928  0.387  1.0
  Mn  Mn6  1  0.247  0.572  0.387  1.0
  Mn  Mn7  1  0.247  0.428  0.113  1.0
  Na  Na8  1  0.750  0.750  0.145  1.0
  Na  Na9  1  0.750  0.250  0.355  1.0
  Na  Na10  1  0.250  0.750  0.645  1.0
  Na  Na11  1  0.250  0.250  0.855  1.0
  O  O12  1  0.750  0.396  0.984  1.0
  O  O13  1  0.750  0.104  0.984  1.0
  O  O14  1  0.750  0.604  0.516  1.0
  O  O15  1  0.750  0.896  0.516  1.0
  O  O16  1  0.751  0.750  0.816  1.0
  O  O17  1  0.751  0.250  0.684  1.0
  O  O18  1  0.736  0.500  0.250  1.0
  O  O19  1  0.736  0.000  0.250  1.0
  O  O20  1  0.264  0.500  0.750  1.0
  O  O21  1  0.264  0.000  0.750  1.0
  O  O22  1  0.249  0.750  0.316  1.0
  O  O23  1  0.249  0.250  0.184  1.0
  O  O24  1  0.250  0.896  0.016  1.0
  O  O25  1  0.250  0.396  0.484  1.0
  O  O26  1  0.250  0.104  0.484  1.0
  O  O27  1  0.250  0.604  0.016  1.0
[/CIF]
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The structure described by NaMn2O4 crystallizes in the orthorhombic Pbcm space group. Na(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Mn(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 1-44°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Na(1) and three equivalent Mn(1) atoms to form distorted ONa2Mn3 trigonal bipyramids that share corners with four equivalent O(3)Na2Mn4 octahedra, corners with five equivalent O(2)Na2Mn2 tetrahedra, corners with two equivalent O(1)Na2Mn3 trigonal bipyramids, edges with three equivalent O(3)Na2Mn4 octahedra,  an edgeedge with one O(2)Na2Mn2 tetrahedra, and edges with five equivalent O(1)Na2Mn3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 10-43°. In the second O site, O(2) is bonded to two equivalent Na(1) and two equivalent Mn(1) atoms to form distorted ONa2Mn2 tetrahedra that share corners with two equivalent O(2)Na2Mn2 tetrahedra, corners with ten equivalent O(1)Na2Mn3 trigonal bipyramids, edges with four equivalent O(3)Na2Mn4 octahedra, and edges with two equivalent O(1)Na2Mn3 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Na(1) and four equivalent Mn(1) atoms to form ONa2Mn4 octahedra that share corners with two equivalent O(3)Na2Mn4 octahedra, corners with eight equivalent O(1)Na2Mn3 trigonal bipyramids, edges with two equivalent O(3)Na2Mn4 octahedra, edges with four equivalent O(2)Na2Mn2 tetrahedra, and edges with six equivalent O(1)Na2Mn3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaMn2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.017
_cell_length_b   9.822
_cell_length_c   9.908
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   293.633
_cell_formula_units_Z   4
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  0.753  0.072  0.613  1.0
  Mn  Mn1  1  0.753  0.572  0.887  1.0
  Mn  Mn2  1  0.753  0.428  0.613  1.0
  Mn  Mn3  1  0.753  0.928  0.887  1.0
  Mn  Mn4  1  0.247  0.072  0.113  1.0
  Mn  Mn5  1  0.247  0.928  0.387  1.0
  Mn  Mn6  1  0.247  0.572  0.387  1.0
  Mn  Mn7  1  0.247  0.428  0.113  1.0
  Na  Na8  1  0.750  0.750  0.145  1.0
  Na  Na9  1  0.750  0.250  0.355  1.0
  Na  Na10  1  0.250  0.750  0.645  1.0
  Na  Na11  1  0.250  0.250  0.855  1.0
  O  O12  1  0.750  0.396  0.984  1.0
  O  O13  1  0.750  0.104  0.984  1.0
  O  O14  1  0.750  0.604  0.516  1.0
  O  O15  1  0.750  0.896  0.516  1.0
  O  O16  1  0.751  0.750  0.816  1.0
  O  O17  1  0.751  0.250  0.684  1.0
  O  O18  1  0.736  0.500  0.250  1.0
  O  O19  1  0.736  0.000  0.250  1.0
  O  O20  1  0.264  0.500  0.750  1.0
  O  O21  1  0.264  0.000  0.750  1.0
  O  O22  1  0.249  0.750  0.316  1.0
  O  O23  1  0.249  0.250  0.184  1.0
  O  O24  1  0.250  0.896  0.016  1.0
  O  O25  1  0.250  0.396  0.484  1.0
  O  O26  1  0.250  0.104  0.484  1.0
  O  O27  1  0.250  0.604  0.016  1.0
[/CIF]
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