The compound described by NaMn2O4 is Spinel-like structured and crystallizes in the orthorhombic C222_1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form NaO4 tetrahedra that share corners with six equivalent Mn(1)O6 octahedra and corners with six equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-67°. In the second Na site, Na(2) is bonded to two equivalent O(2) and two equivalent O(4) atoms to form NaO4 tetrahedra that share corners with six equivalent Mn(1)O6 octahedra and corners with six equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-72°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted MnO6 octahedra that share corners with three equivalent Na(1)O4 tetrahedra, corners with three equivalent Na(2)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. In the second Mn site, Mn(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MnO6 octahedra that share corners with three equivalent Na(1)O4 tetrahedra, corners with three equivalent Na(2)O4 tetrahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Na(1), one Mn(1), and two equivalent Mn(2) atoms to form a mixture of corner and edge-sharing ONaMn3 tetrahedra. In the second O site, O(2) is bonded to one Na(2), one Mn(1), and two equivalent Mn(2) atoms to form a mixture of distorted corner and edge-sharing ONaMn3 trigonal pyramids. In the third O site, O(3) is bonded to one Na(1), one Mn(2), and two equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing ONaMn3 tetrahedra. In the fourth O site, O(4) is bonded to one Na(2), one Mn(2), and two equivalent Mn(1) atoms to form a mixture of corner and edge-sharing ONaMn3 tetrahedra. is represented by the CIF file [CIF]
data_NaMn2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.263
_cell_length_b   6.263
_cell_length_c   8.430
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   94.778
_symmetry_Int_Tables_number   1
_cell_volume   329.532
_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
  Na  Na0  1  0.245  0.755  0.250  1.0
  Na  Na1  1  0.727  0.727  0.500  1.0
  Na  Na2  1  0.755  0.245  0.750  1.0
  Na  Na3  1  0.273  0.273  0.000  1.0
  Mn  Mn4  1  0.236  0.509  0.623  1.0
  Mn  Mn5  1  0.239  0.009  0.628  1.0
  Mn  Mn6  1  0.491  0.764  0.877  1.0
  Mn  Mn7  1  0.991  0.761  0.872  1.0
  Mn  Mn8  1  0.761  0.991  0.128  1.0
  Mn  Mn9  1  0.764  0.491  0.123  1.0
  Mn  Mn10  1  0.009  0.239  0.372  1.0
  Mn  Mn11  1  0.509  0.236  0.377  1.0
  O  O12  1  0.957  0.760  0.107  1.0
  O  O13  1  0.986  0.224  0.147  1.0
  O  O14  1  0.240  0.465  0.393  1.0
  O  O15  1  0.240  0.043  0.393  1.0
  O  O16  1  0.564  0.223  0.140  1.0
  O  O17  1  0.535  0.760  0.107  1.0
  O  O18  1  0.777  0.436  0.360  1.0
  O  O19  1  0.776  0.014  0.353  1.0
  O  O20  1  0.465  0.240  0.607  1.0
  O  O21  1  0.436  0.777  0.640  1.0
  O  O22  1  0.760  0.957  0.893  1.0
  O  O23  1  0.760  0.535  0.893  1.0
  O  O24  1  0.014  0.776  0.647  1.0
  O  O25  1  0.043  0.240  0.607  1.0
  O  O26  1  0.224  0.986  0.853  1.0
  O  O27  1  0.223  0.564  0.860  1.0
[/CIF]
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The compound described by NaMn2O4 is Spinel-like structured and crystallizes in the orthorhombic C222_1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form NaO4 tetrahedra that share corners with six equivalent Mn(1)O6 octahedra and corners with six equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-67°. In the second Na site, Na(2) is bonded to two equivalent O(2) and two equivalent O(4) atoms to form NaO4 tetrahedra that share corners with six equivalent Mn(1)O6 octahedra and corners with six equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-72°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted MnO6 octahedra that share corners with three equivalent Na(1)O4 tetrahedra, corners with three equivalent Na(2)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. In the second Mn site, Mn(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MnO6 octahedra that share corners with three equivalent Na(1)O4 tetrahedra, corners with three equivalent Na(2)O4 tetrahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Na(1), one Mn(1), and two equivalent Mn(2) atoms to form a mixture of corner and edge-sharing ONaMn3 tetrahedra. In the second O site, O(2) is bonded to one Na(2), one Mn(1), and two equivalent Mn(2) atoms to form a mixture of distorted corner and edge-sharing ONaMn3 trigonal pyramids. In the third O site, O(3) is bonded to one Na(1), one Mn(2), and two equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing ONaMn3 tetrahedra. In the fourth O site, O(4) is bonded to one Na(2), one Mn(2), and two equivalent Mn(1) atoms to form a mixture of corner and edge-sharing ONaMn3 tetrahedra. is represented by the CIF file [CIF]
data_NaMn2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.263
_cell_length_b   6.263
_cell_length_c   8.430
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   94.778
_symmetry_Int_Tables_number   1
_cell_volume   329.532
_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
  Na  Na0  1  0.245  0.755  0.250  1.0
  Na  Na1  1  0.727  0.727  0.500  1.0
  Na  Na2  1  0.755  0.245  0.750  1.0
  Na  Na3  1  0.273  0.273  0.000  1.0
  Mn  Mn4  1  0.236  0.509  0.623  1.0
  Mn  Mn5  1  0.239  0.009  0.628  1.0
  Mn  Mn6  1  0.491  0.764  0.877  1.0
  Mn  Mn7  1  0.991  0.761  0.872  1.0
  Mn  Mn8  1  0.761  0.991  0.128  1.0
  Mn  Mn9  1  0.764  0.491  0.123  1.0
  Mn  Mn10  1  0.009  0.239  0.372  1.0
  Mn  Mn11  1  0.509  0.236  0.377  1.0
  O  O12  1  0.957  0.760  0.107  1.0
  O  O13  1  0.986  0.224  0.147  1.0
  O  O14  1  0.240  0.465  0.393  1.0
  O  O15  1  0.240  0.043  0.393  1.0
  O  O16  1  0.564  0.223  0.140  1.0
  O  O17  1  0.535  0.760  0.107  1.0
  O  O18  1  0.777  0.436  0.360  1.0
  O  O19  1  0.776  0.014  0.353  1.0
  O  O20  1  0.465  0.240  0.607  1.0
  O  O21  1  0.436  0.777  0.640  1.0
  O  O22  1  0.760  0.957  0.893  1.0
  O  O23  1  0.760  0.535  0.893  1.0
  O  O24  1  0.014  0.776  0.647  1.0
  O  O25  1  0.043  0.240  0.607  1.0
  O  O26  1  0.224  0.986  0.853  1.0
  O  O27  1  0.223  0.564  0.860  1.0
[/CIF]
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