The material described by YMn2O4 is Spinel structured and crystallizes in the trigonal R-3m space group. Y(1) is bonded to one O(2) and three equivalent O(1) atoms to form YO4 tetrahedra that share corners with three equivalent Mn(2)O6 octahedra and corners with nine equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Y(1)O4 tetrahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. In the second Mn site, Mn(2) is bonded to six equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Y(1)O4 tetrahedra and edges with six equivalent Mn(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Y(1), one Mn(2), and two equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing OYMn3 tetrahedra. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Y(1) and three equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_YMn2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.391
_cell_length_b   6.391
_cell_length_c   6.391
_cell_angle_alpha   60.129
_cell_angle_beta   60.129
_cell_angle_gamma   60.129
_symmetry_Int_Tables_number   1
_cell_volume   185.097
_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
  Y  Y0  1  0.618  0.618  0.618  1.0
  Y  Y1  1  0.382  0.382  0.382  1.0
  Mn  Mn2  1  0.500  0.000  0.000  1.0
  Mn  Mn3  1  0.000  0.000  0.000  1.0
  Mn  Mn4  1  0.000  0.500  0.000  1.0
  Mn  Mn5  1  0.000  0.000  0.500  1.0
  O  O6  1  0.758  0.199  0.758  1.0
  O  O7  1  0.242  0.242  0.801  1.0
  O  O8  1  0.801  0.242  0.242  1.0
  O  O9  1  0.248  0.248  0.248  1.0
  O  O10  1  0.758  0.758  0.199  1.0
  O  O11  1  0.242  0.801  0.242  1.0
  O  O12  1  0.199  0.758  0.758  1.0
  O  O13  1  0.752  0.752  0.752  1.0
[/CIF]
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The material described by YMn2O4 is Spinel structured and crystallizes in the trigonal R-3m space group. Y(1) is bonded to one O(2) and three equivalent O(1) atoms to form YO4 tetrahedra that share corners with three equivalent Mn(2)O6 octahedra and corners with nine equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Y(1)O4 tetrahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. In the second Mn site, Mn(2) is bonded to six equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Y(1)O4 tetrahedra and edges with six equivalent Mn(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Y(1), one Mn(2), and two equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing OYMn3 tetrahedra. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Y(1) and three equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_YMn2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.391
_cell_length_b   6.391
_cell_length_c   6.391
_cell_angle_alpha   60.129
_cell_angle_beta   60.129
_cell_angle_gamma   60.129
_symmetry_Int_Tables_number   1
_cell_volume   185.097
_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
  Y  Y0  1  0.618  0.618  0.618  1.0
  Y  Y1  1  0.382  0.382  0.382  1.0
  Mn  Mn2  1  0.500  0.000  0.000  1.0
  Mn  Mn3  1  0.000  0.000  0.000  1.0
  Mn  Mn4  1  0.000  0.500  0.000  1.0
  Mn  Mn5  1  0.000  0.000  0.500  1.0
  O  O6  1  0.758  0.199  0.758  1.0
  O  O7  1  0.242  0.242  0.801  1.0
  O  O8  1  0.801  0.242  0.242  1.0
  O  O9  1  0.248  0.248  0.248  1.0
  O  O10  1  0.758  0.758  0.199  1.0
  O  O11  1  0.242  0.801  0.242  1.0
  O  O12  1  0.199  0.758  0.758  1.0
  O  O13  1  0.752  0.752  0.752  1.0
[/CIF]
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