The material described by LiMn5(CuO6)2 is Corundum-derived structured and crystallizes in the monoclinic C2 space group. Li(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Mn(4)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, edges with three equivalent Mn(3)O6 octahedra, and edges with three equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Mn(4)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, and edges with three equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles are 17°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Mn(4)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with three equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles are 17°. In the third Mn site, Mn(3) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Mn(4)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted MnO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Cu(1)O6 octahedra,  a cornercorner with one Cu(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Cu(1)O6 octahedra, and  an edgeedge with one Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-17°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form distorted CuO6 octahedra that share corners with two equivalent Mn(4)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles are 8°. In the second Cu site, Cu(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form distorted CuO6 octahedra that share corners with two equivalent Mn(4)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Mn(1), one Mn(2), one Mn(4), and one Cu(2) atom. In the second O site, O(2) is bonded in a see-saw-like geometry to one Mn(1), one Mn(2), one Mn(4), and one Cu(2) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(3), one Mn(4), and one Cu(1) atom. In the fourth O site, O(4) is bonded in a see-saw-like geometry to one Li(1), one Mn(3), one Mn(4), and one Cu(1) atom. In the fifth O site, O(5) is bonded in a see-saw-like geometry to one Mn(1), one Mn(2), one Mn(4), and one Cu(2) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(3), one Mn(4), and one Cu(1) atom. is represented by the CIF card [CIF]
data_LiMn5(CuO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.103
_cell_length_b   5.103
_cell_length_c   9.645
_cell_angle_alpha   86.199
_cell_angle_beta   93.801
_cell_angle_gamma   63.721
_symmetry_Int_Tables_number   1
_cell_volume   223.403
_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  0.925  0.925  0.750  1.0
  Mn  Mn1  1  0.077  0.077  0.250  1.0
  Mn  Mn2  1  0.415  0.415  0.250  1.0
  Mn  Mn3  1  0.586  0.586  0.750  1.0
  Mn  Mn4  1  0.511  0.995  0.508  1.0
  Mn  Mn5  1  0.995  0.511  0.992  1.0
  Cu  Cu6  1  0.256  0.256  0.750  1.0
  Cu  Cu7  1  0.745  0.745  0.250  1.0
  O  O8  1  0.179  0.309  0.374  1.0
  O  O9  1  0.065  0.749  0.148  1.0
  O  O10  1  0.309  0.179  0.126  1.0
  O  O11  1  0.289  0.532  0.853  1.0
  O  O12  1  0.264  0.951  0.650  1.0
  O  O13  1  0.532  0.289  0.647  1.0
  O  O14  1  0.425  0.740  0.350  1.0
  O  O15  1  0.749  0.065  0.352  1.0
  O  O16  1  0.740  0.425  0.150  1.0
  O  O17  1  0.676  0.806  0.881  1.0
  O  O18  1  0.951  0.264  0.850  1.0
  O  O19  1  0.806  0.676  0.619  1.0
[/CIF]
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The material described by LiMn5(CuO6)2 is Corundum-derived structured and crystallizes in the monoclinic C2 space group. Li(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Mn(4)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, edges with three equivalent Mn(3)O6 octahedra, and edges with three equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Mn(4)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, and edges with three equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles are 17°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Mn(4)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with three equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles are 17°. In the third Mn site, Mn(3) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Mn(4)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted MnO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Cu(1)O6 octahedra,  a cornercorner with one Cu(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Cu(1)O6 octahedra, and  an edgeedge with one Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-17°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form distorted CuO6 octahedra that share corners with two equivalent Mn(4)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles are 8°. In the second Cu site, Cu(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form distorted CuO6 octahedra that share corners with two equivalent Mn(4)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Mn(1), one Mn(2), one Mn(4), and one Cu(2) atom. In the second O site, O(2) is bonded in a see-saw-like geometry to one Mn(1), one Mn(2), one Mn(4), and one Cu(2) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(3), one Mn(4), and one Cu(1) atom. In the fourth O site, O(4) is bonded in a see-saw-like geometry to one Li(1), one Mn(3), one Mn(4), and one Cu(1) atom. In the fifth O site, O(5) is bonded in a see-saw-like geometry to one Mn(1), one Mn(2), one Mn(4), and one Cu(2) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(3), one Mn(4), and one Cu(1) atom. is represented by the CIF card [CIF]
data_LiMn5(CuO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.103
_cell_length_b   5.103
_cell_length_c   9.645
_cell_angle_alpha   86.199
_cell_angle_beta   93.801
_cell_angle_gamma   63.721
_symmetry_Int_Tables_number   1
_cell_volume   223.403
_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  0.925  0.925  0.750  1.0
  Mn  Mn1  1  0.077  0.077  0.250  1.0
  Mn  Mn2  1  0.415  0.415  0.250  1.0
  Mn  Mn3  1  0.586  0.586  0.750  1.0
  Mn  Mn4  1  0.511  0.995  0.508  1.0
  Mn  Mn5  1  0.995  0.511  0.992  1.0
  Cu  Cu6  1  0.256  0.256  0.750  1.0
  Cu  Cu7  1  0.745  0.745  0.250  1.0
  O  O8  1  0.179  0.309  0.374  1.0
  O  O9  1  0.065  0.749  0.148  1.0
  O  O10  1  0.309  0.179  0.126  1.0
  O  O11  1  0.289  0.532  0.853  1.0
  O  O12  1  0.264  0.951  0.650  1.0
  O  O13  1  0.532  0.289  0.647  1.0
  O  O14  1  0.425  0.740  0.350  1.0
  O  O15  1  0.749  0.065  0.352  1.0
  O  O16  1  0.740  0.425  0.150  1.0
  O  O17  1  0.676  0.806  0.881  1.0
  O  O18  1  0.951  0.264  0.850  1.0
  O  O19  1  0.806  0.676  0.619  1.0
[/CIF]
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