The compound described by Li2CoCuO4 is Caswellsilverite-derived structured and crystallizes in the tetragonal P-4m2 space group. There are three 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 Li(1)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, edges with four equivalent Co(1)O6 octahedra, and edges with four equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Cu(2)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, edges with four equivalent Co(1)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the third Li site, Li(3) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with two equivalent Cu(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. Co(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form CoO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four 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 Cu(1)O6 octahedra, edges with two equivalent Cu(2)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(2) and four equivalent O(4) 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(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second Cu site, Cu(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form CuO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Cu(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(3), two equivalent Co(1), and one Cu(2) atom to form OLi3Co2Cu octahedra that share corners with six equivalent O(1)Li3Co2Cu octahedra, edges with four equivalent O(2)Li3Co2Cu octahedra, edges with four equivalent O(3)Li3CoCu2 octahedra, and edges with four equivalent O(4)Li3CoCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(3), two equivalent Co(1), and one Cu(1) atom to form OLi3Co2Cu octahedra that share corners with six equivalent O(2)Li3Co2Cu octahedra, edges with four equivalent O(1)Li3Co2Cu octahedra, edges with four equivalent O(3)Li3CoCu2 octahedra, and edges with four equivalent O(4)Li3CoCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the third O site, O(3) is bonded to one Li(3), two equivalent Li(1), one Co(1), and two equivalent Cu(2) atoms to form OLi3CoCu2 octahedra that share corners with two equivalent O(4)Li3CoCu2 octahedra, corners with four equivalent O(3)Li3CoCu2 octahedra, edges with four equivalent O(1)Li3Co2Cu octahedra, edges with four equivalent O(2)Li3Co2Cu octahedra, and edges with four equivalent O(3)Li3CoCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Li(2), one Co(1), and two equivalent Cu(1) atoms to form OLi3CoCu2 octahedra that share corners with two equivalent O(3)Li3CoCu2 octahedra, corners with four equivalent O(4)Li3CoCu2 octahedra, edges with four equivalent O(1)Li3Co2Cu octahedra, edges with four equivalent O(2)Li3Co2Cu octahedra, and edges with four equivalent O(4)Li3CoCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. is represented by the CIF card [CIF]
data_Li2CoCuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.078
_cell_length_b   4.079
_cell_length_c   5.148
_cell_angle_alpha   113.216
_cell_angle_beta   113.210
_cell_angle_gamma   90.286
_symmetry_Int_Tables_number   1
_cell_volume   71.026
_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
  Co  Co0  1  0.000  0.000  0.000  1.0
  Cu  Cu1  1  0.250  0.750  0.500  1.0
  Li  Li2  1  0.750  0.250  0.500  1.0
  Li  Li3  1  0.500  0.500  0.000  1.0
  O  O4  1  0.026  0.526  0.051  1.0
  O  O5  1  0.474  0.974  0.949  1.0
  O  O6  1  0.236  0.236  0.471  1.0
  O  O7  1  0.764  0.764  0.529  1.0
[/CIF]
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The compound described by Li2CoCuO4 is Caswellsilverite-derived structured and crystallizes in the tetragonal P-4m2 space group. There are three 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 Li(1)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, edges with four equivalent Co(1)O6 octahedra, and edges with four equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Cu(2)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, edges with four equivalent Co(1)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the third Li site, Li(3) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with two equivalent Cu(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. Co(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form CoO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four 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 Cu(1)O6 octahedra, edges with two equivalent Cu(2)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(2) and four equivalent O(4) 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(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second Cu site, Cu(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form CuO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Cu(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(3), two equivalent Co(1), and one Cu(2) atom to form OLi3Co2Cu octahedra that share corners with six equivalent O(1)Li3Co2Cu octahedra, edges with four equivalent O(2)Li3Co2Cu octahedra, edges with four equivalent O(3)Li3CoCu2 octahedra, and edges with four equivalent O(4)Li3CoCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(3), two equivalent Co(1), and one Cu(1) atom to form OLi3Co2Cu octahedra that share corners with six equivalent O(2)Li3Co2Cu octahedra, edges with four equivalent O(1)Li3Co2Cu octahedra, edges with four equivalent O(3)Li3CoCu2 octahedra, and edges with four equivalent O(4)Li3CoCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the third O site, O(3) is bonded to one Li(3), two equivalent Li(1), one Co(1), and two equivalent Cu(2) atoms to form OLi3CoCu2 octahedra that share corners with two equivalent O(4)Li3CoCu2 octahedra, corners with four equivalent O(3)Li3CoCu2 octahedra, edges with four equivalent O(1)Li3Co2Cu octahedra, edges with four equivalent O(2)Li3Co2Cu octahedra, and edges with four equivalent O(3)Li3CoCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Li(2), one Co(1), and two equivalent Cu(1) atoms to form OLi3CoCu2 octahedra that share corners with two equivalent O(3)Li3CoCu2 octahedra, corners with four equivalent O(4)Li3CoCu2 octahedra, edges with four equivalent O(1)Li3Co2Cu octahedra, edges with four equivalent O(2)Li3Co2Cu octahedra, and edges with four equivalent O(4)Li3CoCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. is represented by the CIF card [CIF]
data_Li2CoCuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.078
_cell_length_b   4.079
_cell_length_c   5.148
_cell_angle_alpha   113.216
_cell_angle_beta   113.210
_cell_angle_gamma   90.286
_symmetry_Int_Tables_number   1
_cell_volume   71.026
_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
  Co  Co0  1  0.000  0.000  0.000  1.0
  Cu  Cu1  1  0.250  0.750  0.500  1.0
  Li  Li2  1  0.750  0.250  0.500  1.0
  Li  Li3  1  0.500  0.500  0.000  1.0
  O  O4  1  0.026  0.526  0.051  1.0
  O  O5  1  0.474  0.974  0.949  1.0
  O  O6  1  0.236  0.236  0.471  1.0
  O  O7  1  0.764  0.764  0.529  1.0
[/CIF]
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