The compound described by Li2MnCuO4 is beta Polonium-derived structured and crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two O(1,1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second Li site, Li(2) is bonded to two O(2,2) and four O(1,1) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. Mn(1) is bonded to two O(2,2) and four O(1,1) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. Cu(1) is bonded to two O(1,1) and four equivalent O(2) atoms to form CuO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Cu(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), two equivalent Mn(1), and one Cu(1) atom to form OLi3Mn2Cu octahedra that share corners with six O(1,1)Li3Mn2Cu octahedra; edges with four equivalent O(1)Li3Mn2Cu octahedra; and edges with eight O(2,2)Li3MnCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), one Mn(1), and two equivalent Cu(1) atoms to form OLi3MnCu2 octahedra that share corners with six equivalent O(2)Li3MnCu2 octahedra; edges with four equivalent O(2)Li3MnCu2 octahedra; and edges with eight O(1,1)Li3Mn2Cu octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the third O site, O(1) is bonded to one Li(1), two equivalent Li(2), two equivalent Mn(1), and one Cu(1) atom to form OLi3Mn2Cu octahedra that share corners with six O(1,1)Li3Mn2Cu octahedra; edges with four equivalent O(1)Li3Mn2Cu octahedra; and edges with eight O(2,2)Li3MnCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the fourth O site, O(2) is bonded to one Li(2), two equivalent Li(1), one Mn(1), and two equivalent Cu(1) atoms to form OLi3MnCu2 octahedra that share corners with six O(2,2)Li3MnCu2 octahedra; edges with four equivalent O(2)Li3MnCu2 octahedra; and edges with eight O(1,1)Li3Mn2Cu octahedra. The corner-sharing octahedral tilt angles range from 0-9°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2MnCuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.098
_cell_length_b   5.098
_cell_length_c   5.098
_cell_angle_alpha   131.822
_cell_angle_beta   131.822
_cell_angle_gamma   70.511
_symmetry_Int_Tables_number   1
_cell_volume   72.105
_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
  Li  Li0  1  0.250  0.750  0.500  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Mn  Mn2  1  0.000  1.000  0.000  1.0
  Cu  Cu3  1  0.750  0.250  0.500  1.0
  O  O4  1  0.517  0.017  0.500  1.0
  O  O5  1  0.231  0.231  0.000  1.0
  O  O6  1  0.983  0.483  0.500  1.0
  O  O7  1  0.769  0.769  0.000  1.0
[/CIF]
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The compound described by Li2MnCuO4 is beta Polonium-derived structured and crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two O(1,1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second Li site, Li(2) is bonded to two O(2,2) and four O(1,1) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. Mn(1) is bonded to two O(2,2) and four O(1,1) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. Cu(1) is bonded to two O(1,1) and four equivalent O(2) atoms to form CuO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Cu(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), two equivalent Mn(1), and one Cu(1) atom to form OLi3Mn2Cu octahedra that share corners with six O(1,1)Li3Mn2Cu octahedra; edges with four equivalent O(1)Li3Mn2Cu octahedra; and edges with eight O(2,2)Li3MnCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), one Mn(1), and two equivalent Cu(1) atoms to form OLi3MnCu2 octahedra that share corners with six equivalent O(2)Li3MnCu2 octahedra; edges with four equivalent O(2)Li3MnCu2 octahedra; and edges with eight O(1,1)Li3Mn2Cu octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the third O site, O(1) is bonded to one Li(1), two equivalent Li(2), two equivalent Mn(1), and one Cu(1) atom to form OLi3Mn2Cu octahedra that share corners with six O(1,1)Li3Mn2Cu octahedra; edges with four equivalent O(1)Li3Mn2Cu octahedra; and edges with eight O(2,2)Li3MnCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the fourth O site, O(2) is bonded to one Li(2), two equivalent Li(1), one Mn(1), and two equivalent Cu(1) atoms to form OLi3MnCu2 octahedra that share corners with six O(2,2)Li3MnCu2 octahedra; edges with four equivalent O(2)Li3MnCu2 octahedra; and edges with eight O(1,1)Li3Mn2Cu octahedra. The corner-sharing octahedral tilt angles range from 0-9°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2MnCuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.098
_cell_length_b   5.098
_cell_length_c   5.098
_cell_angle_alpha   131.822
_cell_angle_beta   131.822
_cell_angle_gamma   70.511
_symmetry_Int_Tables_number   1
_cell_volume   72.105
_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
  Li  Li0  1  0.250  0.750  0.500  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Mn  Mn2  1  0.000  1.000  0.000  1.0
  Cu  Cu3  1  0.750  0.250  0.500  1.0
  O  O4  1  0.517  0.017  0.500  1.0
  O  O5  1  0.231  0.231  0.000  1.0
  O  O6  1  0.983  0.483  0.500  1.0
  O  O7  1  0.769  0.769  0.000  1.0
[/CIF]
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