The compound described by Li3MnCoO5 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Co(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Co(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-15°. In the third Li site, Li(3) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. In the fourth Li site, Li(4) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-12°. Mn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra,  an edgeedge with one 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 two equivalent Li(4)O6 octahedra, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-15°. There are three 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 corners with two equivalent O(1)Li3Mn2Co octahedra, corners with two equivalent O(3)Li4Co2 octahedra, corners with two equivalent O(2)Li4MnCo octahedra,  an edgeedge with one O(3)Li4Co2 octahedra, edges with five equivalent O(2)Li4MnCo octahedra, and edges with six equivalent O(1)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Mn(1), and one Co(1) atom to form OLi4MnCo octahedra that share corners with two equivalent O(1)Li3Mn2Co octahedra, corners with four equivalent O(2)Li4MnCo octahedra, edges with three equivalent O(2)Li4MnCo octahedra, edges with four equivalent O(3)Li4Co2 octahedra, and edges with five equivalent O(1)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-14°. In the third O site, O(3) is bonded to one Li(3), one Li(4), two equivalent Li(2), and two equivalent Co(1) atoms to form OLi4Co2 octahedra that share corners with two equivalent O(3)Li4Co2 octahedra, corners with four equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(3)Li4Co2 octahedra, and edges with eight equivalent O(2)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-8°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3MnCoO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.842
_cell_length_b   7.842
_cell_length_c   5.105
_cell_angle_alpha   84.174
_cell_angle_beta   84.174
_cell_angle_gamma   142.998
_symmetry_Int_Tables_number   1
_cell_volume   179.024
_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  0.802  0.198  0.000  1.0
  Li  Li1  1  0.408  0.592  0.000  1.0
  Li  Li2  1  0.000  0.000  0.000  1.0
  Li  Li3  1  0.592  0.408  0.000  1.0
  Li  Li4  1  0.198  0.802  0.000  1.0
  Li  Li5  1  0.500  0.500  0.500  1.0
  Mn  Mn6  1  0.700  0.300  0.500  1.0
  Mn  Mn7  1  0.300  0.700  0.500  1.0
  Co  Co8  1  0.906  0.094  0.500  1.0
  Co  Co9  1  0.094  0.906  0.500  1.0
  O  O10  1  0.458  0.047  0.278  1.0
  O  O11  1  0.047  0.458  0.278  1.0
  O  O12  1  0.636  0.855  0.280  1.0
  O  O13  1  0.226  0.226  0.256  1.0
  O  O14  1  0.855  0.636  0.280  1.0
  O  O15  1  0.145  0.364  0.720  1.0
  O  O16  1  0.774  0.774  0.744  1.0
  O  O17  1  0.364  0.145  0.720  1.0
  O  O18  1  0.953  0.542  0.722  1.0
  O  O19  1  0.542  0.953  0.722  1.0
[/CIF]
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The compound described by Li3MnCoO5 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Co(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Co(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-15°. In the third Li site, Li(3) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. In the fourth Li site, Li(4) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-12°. Mn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra,  an edgeedge with one 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 two equivalent Li(4)O6 octahedra, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-15°. There are three 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 corners with two equivalent O(1)Li3Mn2Co octahedra, corners with two equivalent O(3)Li4Co2 octahedra, corners with two equivalent O(2)Li4MnCo octahedra,  an edgeedge with one O(3)Li4Co2 octahedra, edges with five equivalent O(2)Li4MnCo octahedra, and edges with six equivalent O(1)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Mn(1), and one Co(1) atom to form OLi4MnCo octahedra that share corners with two equivalent O(1)Li3Mn2Co octahedra, corners with four equivalent O(2)Li4MnCo octahedra, edges with three equivalent O(2)Li4MnCo octahedra, edges with four equivalent O(3)Li4Co2 octahedra, and edges with five equivalent O(1)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-14°. In the third O site, O(3) is bonded to one Li(3), one Li(4), two equivalent Li(2), and two equivalent Co(1) atoms to form OLi4Co2 octahedra that share corners with two equivalent O(3)Li4Co2 octahedra, corners with four equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(3)Li4Co2 octahedra, and edges with eight equivalent O(2)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-8°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3MnCoO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.842
_cell_length_b   7.842
_cell_length_c   5.105
_cell_angle_alpha   84.174
_cell_angle_beta   84.174
_cell_angle_gamma   142.998
_symmetry_Int_Tables_number   1
_cell_volume   179.024
_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  0.802  0.198  0.000  1.0
  Li  Li1  1  0.408  0.592  0.000  1.0
  Li  Li2  1  0.000  0.000  0.000  1.0
  Li  Li3  1  0.592  0.408  0.000  1.0
  Li  Li4  1  0.198  0.802  0.000  1.0
  Li  Li5  1  0.500  0.500  0.500  1.0
  Mn  Mn6  1  0.700  0.300  0.500  1.0
  Mn  Mn7  1  0.300  0.700  0.500  1.0
  Co  Co8  1  0.906  0.094  0.500  1.0
  Co  Co9  1  0.094  0.906  0.500  1.0
  O  O10  1  0.458  0.047  0.278  1.0
  O  O11  1  0.047  0.458  0.278  1.0
  O  O12  1  0.636  0.855  0.280  1.0
  O  O13  1  0.226  0.226  0.256  1.0
  O  O14  1  0.855  0.636  0.280  1.0
  O  O15  1  0.145  0.364  0.720  1.0
  O  O16  1  0.774  0.774  0.744  1.0
  O  O17  1  0.364  0.145  0.720  1.0
  O  O18  1  0.953  0.542  0.722  1.0
  O  O19  1  0.542  0.953  0.722  1.0
[/CIF]
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