The crystal structure described by Li2MnCoO4 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with three equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-11°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the third Li site, Li(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. Mn(1) 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  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. Co(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form CoO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), two equivalent Mn(1), and one Co(1) atom to form OLi3Mn2Co octahedra that share  a cornercorner with one O(1)Li3Mn2Co octahedra,  a cornercorner with one O(2)Li3Mn2Co octahedra, corners with two equivalent O(3)Li3MnCo2 octahedra, corners with two equivalent O(4)Li3MnCo2 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with three equivalent O(3)Li3MnCo2 octahedra, edges with three equivalent O(4)Li3MnCo2 octahedra, and edges with four equivalent O(2)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), two equivalent Mn(1), and one Co(1) atom to form OLi3Mn2Co octahedra that share  a cornercorner with one O(1)Li3Mn2Co octahedra,  a cornercorner with one O(4)Li3MnCo2 octahedra, corners with two equivalent O(2)Li3Mn2Co octahedra, corners with two equivalent O(3)Li3MnCo2 octahedra,  an edgeedge with one O(2)Li3Mn2Co octahedra, edges with three equivalent O(3)Li3MnCo2 octahedra, edges with four equivalent O(1)Li3Mn2Co octahedra, and edges with four equivalent O(4)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the third O site, O(3) is bonded to one Li(3), two equivalent Li(1), one Mn(1), and two equivalent Co(1) atoms to form OLi3MnCo2 octahedra that share  a cornercorner with one O(3)Li3MnCo2 octahedra,  a cornercorner with one O(4)Li3MnCo2 octahedra, corners with two equivalent O(1)Li3Mn2Co octahedra, corners with two equivalent O(2)Li3Mn2Co octahedra, edges with two equivalent O(3)Li3MnCo2 octahedra, edges with three equivalent O(1)Li3Mn2Co octahedra, edges with three equivalent O(2)Li3Mn2Co octahedra, and edges with four equivalent O(4)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one Mn(1), and two equivalent Co(1) atoms to form OLi3MnCo2 octahedra that share  a cornercorner with one O(2)Li3Mn2Co octahedra,  a cornercorner with one O(3)Li3MnCo2 octahedra, corners with two equivalent O(1)Li3Mn2Co octahedra, corners with two equivalent O(4)Li3MnCo2 octahedra,  an edgeedge with one O(4)Li3MnCo2 octahedra, edges with three equivalent O(1)Li3Mn2Co octahedra, edges with four equivalent O(2)Li3Mn2Co octahedra, and edges with four equivalent O(3)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. is represented by the CIF card [CIF]
data_Li2MnCoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.060
_cell_length_b   5.134
_cell_length_c   5.953
_cell_angle_alpha   107.128
_cell_angle_beta   89.932
_cell_angle_gamma   99.377
_symmetry_Int_Tables_number   1
_cell_volume   145.609
_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
  Li  Li0  1  0.496  0.498  0.746  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Li  Li2  1  0.504  0.502  0.254  1.0
  Li  Li3  1  0.000  0.500  0.500  1.0
  Mn  Mn4  1  0.249  0.999  0.874  1.0
  Mn  Mn5  1  0.751  0.001  0.126  1.0
  Co  Co6  1  0.250  0.001  0.380  1.0
  Co  Co7  1  0.750  0.999  0.620  1.0
  O  O8  1  0.606  0.221  0.945  1.0
  O  O9  1  0.108  0.225  0.165  1.0
  O  O10  1  0.637  0.236  0.414  1.0
  O  O11  1  0.135  0.231  0.705  1.0
  O  O12  1  0.363  0.764  0.586  1.0
  O  O13  1  0.892  0.775  0.835  1.0
  O  O14  1  0.394  0.779  0.055  1.0
  O  O15  1  0.865  0.769  0.295  1.0
[/CIF]
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The crystal structure described by Li2MnCoO4 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with three equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-11°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the third Li site, Li(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. Mn(1) 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  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. Co(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form CoO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), two equivalent Mn(1), and one Co(1) atom to form OLi3Mn2Co octahedra that share  a cornercorner with one O(1)Li3Mn2Co octahedra,  a cornercorner with one O(2)Li3Mn2Co octahedra, corners with two equivalent O(3)Li3MnCo2 octahedra, corners with two equivalent O(4)Li3MnCo2 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with three equivalent O(3)Li3MnCo2 octahedra, edges with three equivalent O(4)Li3MnCo2 octahedra, and edges with four equivalent O(2)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), two equivalent Mn(1), and one Co(1) atom to form OLi3Mn2Co octahedra that share  a cornercorner with one O(1)Li3Mn2Co octahedra,  a cornercorner with one O(4)Li3MnCo2 octahedra, corners with two equivalent O(2)Li3Mn2Co octahedra, corners with two equivalent O(3)Li3MnCo2 octahedra,  an edgeedge with one O(2)Li3Mn2Co octahedra, edges with three equivalent O(3)Li3MnCo2 octahedra, edges with four equivalent O(1)Li3Mn2Co octahedra, and edges with four equivalent O(4)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the third O site, O(3) is bonded to one Li(3), two equivalent Li(1), one Mn(1), and two equivalent Co(1) atoms to form OLi3MnCo2 octahedra that share  a cornercorner with one O(3)Li3MnCo2 octahedra,  a cornercorner with one O(4)Li3MnCo2 octahedra, corners with two equivalent O(1)Li3Mn2Co octahedra, corners with two equivalent O(2)Li3Mn2Co octahedra, edges with two equivalent O(3)Li3MnCo2 octahedra, edges with three equivalent O(1)Li3Mn2Co octahedra, edges with three equivalent O(2)Li3Mn2Co octahedra, and edges with four equivalent O(4)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one Mn(1), and two equivalent Co(1) atoms to form OLi3MnCo2 octahedra that share  a cornercorner with one O(2)Li3Mn2Co octahedra,  a cornercorner with one O(3)Li3MnCo2 octahedra, corners with two equivalent O(1)Li3Mn2Co octahedra, corners with two equivalent O(4)Li3MnCo2 octahedra,  an edgeedge with one O(4)Li3MnCo2 octahedra, edges with three equivalent O(1)Li3Mn2Co octahedra, edges with four equivalent O(2)Li3Mn2Co octahedra, and edges with four equivalent O(3)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. is represented by the CIF card [CIF]
data_Li2MnCoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.060
_cell_length_b   5.134
_cell_length_c   5.953
_cell_angle_alpha   107.128
_cell_angle_beta   89.932
_cell_angle_gamma   99.377
_symmetry_Int_Tables_number   1
_cell_volume   145.609
_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
  Li  Li0  1  0.496  0.498  0.746  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Li  Li2  1  0.504  0.502  0.254  1.0
  Li  Li3  1  0.000  0.500  0.500  1.0
  Mn  Mn4  1  0.249  0.999  0.874  1.0
  Mn  Mn5  1  0.751  0.001  0.126  1.0
  Co  Co6  1  0.250  0.001  0.380  1.0
  Co  Co7  1  0.750  0.999  0.620  1.0
  O  O8  1  0.606  0.221  0.945  1.0
  O  O9  1  0.108  0.225  0.165  1.0
  O  O10  1  0.637  0.236  0.414  1.0
  O  O11  1  0.135  0.231  0.705  1.0
  O  O12  1  0.363  0.764  0.586  1.0
  O  O13  1  0.892  0.775  0.835  1.0
  O  O14  1  0.394  0.779  0.055  1.0
  O  O15  1  0.865  0.769  0.295  1.0
[/CIF]
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