The material structure described by Li3Mn(CuO3)2 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(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 2-8°. In the second Li site, Li(2) is bonded to one O(3), two equivalent O(2), and three equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with five equivalent Cu(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(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 4-12°. Mn(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(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 4-8°. Cu(1) is bonded to one O(3), two equivalent O(1), and three equivalent O(2) atoms to form CuO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with five equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(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 2-12°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(2), one Mn(1), and two equivalent Cu(1) atoms to form OLi3MnCu2 octahedra that share  a cornercorner with one O(3)Li3Mn2Cu octahedra,  a cornercorner with one O(1)Li3MnCu2 octahedra, corners with four equivalent O(2)Li3Cu3 octahedra, edges with four equivalent O(2)Li3Cu3 octahedra, edges with four equivalent O(3)Li3Mn2Cu octahedra, and edges with four equivalent O(1)Li3MnCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), and three equivalent Cu(1) atoms to form OLi3Cu3 octahedra that share  a cornercorner with one O(2)Li3Cu3 octahedra,  a cornercorner with one O(3)Li3Mn2Cu octahedra, corners with four equivalent O(1)Li3MnCu2 octahedra, edges with four equivalent O(2)Li3Cu3 octahedra, edges with four equivalent O(3)Li3Mn2Cu octahedra, and edges with four equivalent O(1)Li3MnCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), two equivalent Mn(1), and one Cu(1) atom to form OLi3Mn2Cu octahedra that share  a cornercorner with one O(2)Li3Cu3 octahedra,  a cornercorner with one O(1)Li3MnCu2 octahedra, corners with four equivalent O(3)Li3Mn2Cu octahedra, edges with four equivalent O(2)Li3Cu3 octahedra, edges with four equivalent O(3)Li3Mn2Cu octahedra, and edges with four equivalent O(1)Li3MnCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Mn(CuO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.693
_cell_length_b   6.693
_cell_length_c   5.857
_cell_angle_alpha   77.885
_cell_angle_beta   77.885
_cell_angle_gamma   24.878
_symmetry_Int_Tables_number   1
_cell_volume   107.791
_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  0.500  0.500  0.500  1.0
  Li  Li1  1  0.170  0.170  0.167  1.0
  Li  Li2  1  0.830  0.830  0.833  1.0
  Mn  Mn3  1  0.500  0.500  0.000  1.0
  Cu  Cu4  1  0.171  0.171  0.658  1.0
  Cu  Cu5  1  0.829  0.829  0.342  1.0
  O  O6  1  0.654  0.654  0.908  1.0
  O  O7  1  0.335  0.335  0.572  1.0
  O  O8  1  0.346  0.346  0.092  1.0
  O  O9  1  0.007  0.007  0.218  1.0
  O  O10  1  0.993  0.993  0.782  1.0
  O  O11  1  0.665  0.665  0.428  1.0
[/CIF]
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The material structure described by Li3Mn(CuO3)2 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(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 2-8°. In the second Li site, Li(2) is bonded to one O(3), two equivalent O(2), and three equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with five equivalent Cu(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(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 4-12°. Mn(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(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 4-8°. Cu(1) is bonded to one O(3), two equivalent O(1), and three equivalent O(2) atoms to form CuO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with five equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(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 2-12°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(2), one Mn(1), and two equivalent Cu(1) atoms to form OLi3MnCu2 octahedra that share  a cornercorner with one O(3)Li3Mn2Cu octahedra,  a cornercorner with one O(1)Li3MnCu2 octahedra, corners with four equivalent O(2)Li3Cu3 octahedra, edges with four equivalent O(2)Li3Cu3 octahedra, edges with four equivalent O(3)Li3Mn2Cu octahedra, and edges with four equivalent O(1)Li3MnCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), and three equivalent Cu(1) atoms to form OLi3Cu3 octahedra that share  a cornercorner with one O(2)Li3Cu3 octahedra,  a cornercorner with one O(3)Li3Mn2Cu octahedra, corners with four equivalent O(1)Li3MnCu2 octahedra, edges with four equivalent O(2)Li3Cu3 octahedra, edges with four equivalent O(3)Li3Mn2Cu octahedra, and edges with four equivalent O(1)Li3MnCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), two equivalent Mn(1), and one Cu(1) atom to form OLi3Mn2Cu octahedra that share  a cornercorner with one O(2)Li3Cu3 octahedra,  a cornercorner with one O(1)Li3MnCu2 octahedra, corners with four equivalent O(3)Li3Mn2Cu octahedra, edges with four equivalent O(2)Li3Cu3 octahedra, edges with four equivalent O(3)Li3Mn2Cu octahedra, and edges with four equivalent O(1)Li3MnCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Mn(CuO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.693
_cell_length_b   6.693
_cell_length_c   5.857
_cell_angle_alpha   77.885
_cell_angle_beta   77.885
_cell_angle_gamma   24.878
_symmetry_Int_Tables_number   1
_cell_volume   107.791
_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  0.500  0.500  0.500  1.0
  Li  Li1  1  0.170  0.170  0.167  1.0
  Li  Li2  1  0.830  0.830  0.833  1.0
  Mn  Mn3  1  0.500  0.500  0.000  1.0
  Cu  Cu4  1  0.171  0.171  0.658  1.0
  Cu  Cu5  1  0.829  0.829  0.342  1.0
  O  O6  1  0.654  0.654  0.908  1.0
  O  O7  1  0.335  0.335  0.572  1.0
  O  O8  1  0.346  0.346  0.092  1.0
  O  O9  1  0.007  0.007  0.218  1.0
  O  O10  1  0.993  0.993  0.782  1.0
  O  O11  1  0.665  0.665  0.428  1.0
[/CIF]
.