The material structure described by Li2FeCuO4 is Caswellsilverite-derived structured and crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two O(1,1) and four equivalent O(2) 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(2)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and edges with four equivalent Cu(1)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(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. Fe(1) is bonded to two O(2,2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, edges with four equivalent Li(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 0-10°. Cu(1) is bonded to two equivalent O(1) and four equivalent O(2) 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(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(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(1), two equivalent Li(2), two equivalent Fe(1), and one Cu(1) atom to form OLi3Fe2Cu octahedra that share corners with six equivalent O(1)Li3Fe2Cu octahedra; edges with four equivalent O(1)Li3Fe2Cu octahedra; and edges with eight O(2,2)Li3FeCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), one Fe(1), and two equivalent Cu(1) atoms to form OLi3FeCu2 octahedra that share corners with six O(2,2)Li3FeCu2 octahedra; edges with four equivalent O(2)Li3FeCu2 octahedra; and edges with eight O(1,1)Li3Fe2Cu octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the third O site, O(1) is bonded to one Li(1), two equivalent Li(2), two equivalent Fe(1), and one Cu(1) atom to form OLi3Fe2Cu octahedra that share corners with six O(1,1)Li3Fe2Cu octahedra; edges with four equivalent O(1)Li3Fe2Cu octahedra; and edges with eight O(2,2)Li3FeCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the fourth O site, O(2) is bonded to one Li(2), two equivalent Li(1), one Fe(1), and two equivalent Cu(1) atoms to form OLi3FeCu2 octahedra that share corners with six O(2,2)Li3FeCu2 octahedra; edges with four equivalent O(2)Li3FeCu2 octahedra; and edges with eight O(1,1)Li3Fe2Cu octahedra. The corner-sharing octahedral tilt angles range from 0-7°. is represented by the CIF card [CIF]
data_Li2FeCuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.123
_cell_length_b   4.123
_cell_length_c   5.136
_cell_angle_alpha   66.346
_cell_angle_beta   66.347
_cell_angle_gamma   90.026
_symmetry_Int_Tables_number   1
_cell_volume   71.870
_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
  Cu  Cu0  1  0.750  0.250  0.500  1.0
  Fe  Fe1  1  1.000  1.000  1.000  1.0
  Li  Li2  1  0.250  0.750  0.500  1.0
  Li  Li3  1  0.500  0.500  0.000  1.0
  O  O4  1  0.521  0.021  0.958  1.0
  O  O5  1  0.979  0.479  0.042  1.0
  O  O6  1  0.236  0.236  0.528  1.0
  O  O7  1  0.764  0.764  0.472  1.0
[/CIF]
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The material structure described by Li2FeCuO4 is Caswellsilverite-derived structured and crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two O(1,1) and four equivalent O(2) 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(2)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and edges with four equivalent Cu(1)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(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. Fe(1) is bonded to two O(2,2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, edges with four equivalent Li(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 0-10°. Cu(1) is bonded to two equivalent O(1) and four equivalent O(2) 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(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(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(1), two equivalent Li(2), two equivalent Fe(1), and one Cu(1) atom to form OLi3Fe2Cu octahedra that share corners with six equivalent O(1)Li3Fe2Cu octahedra; edges with four equivalent O(1)Li3Fe2Cu octahedra; and edges with eight O(2,2)Li3FeCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), one Fe(1), and two equivalent Cu(1) atoms to form OLi3FeCu2 octahedra that share corners with six O(2,2)Li3FeCu2 octahedra; edges with four equivalent O(2)Li3FeCu2 octahedra; and edges with eight O(1,1)Li3Fe2Cu octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the third O site, O(1) is bonded to one Li(1), two equivalent Li(2), two equivalent Fe(1), and one Cu(1) atom to form OLi3Fe2Cu octahedra that share corners with six O(1,1)Li3Fe2Cu octahedra; edges with four equivalent O(1)Li3Fe2Cu octahedra; and edges with eight O(2,2)Li3FeCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the fourth O site, O(2) is bonded to one Li(2), two equivalent Li(1), one Fe(1), and two equivalent Cu(1) atoms to form OLi3FeCu2 octahedra that share corners with six O(2,2)Li3FeCu2 octahedra; edges with four equivalent O(2)Li3FeCu2 octahedra; and edges with eight O(1,1)Li3Fe2Cu octahedra. The corner-sharing octahedral tilt angles range from 0-7°. is represented by the CIF card [CIF]
data_Li2FeCuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.123
_cell_length_b   4.123
_cell_length_c   5.136
_cell_angle_alpha   66.346
_cell_angle_beta   66.347
_cell_angle_gamma   90.026
_symmetry_Int_Tables_number   1
_cell_volume   71.870
_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
  Cu  Cu0  1  0.750  0.250  0.500  1.0
  Fe  Fe1  1  1.000  1.000  1.000  1.0
  Li  Li2  1  0.250  0.750  0.500  1.0
  Li  Li3  1  0.500  0.500  0.000  1.0
  O  O4  1  0.521  0.021  0.958  1.0
  O  O5  1  0.979  0.479  0.042  1.0
  O  O6  1  0.236  0.236  0.528  1.0
  O  O7  1  0.764  0.764  0.472  1.0
[/CIF]
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