The structure described by LiLa4CuO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmmm space group. Li(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to two equivalent O(2), three equivalent O(3), and four equivalent O(1) atoms. In the second La site, La(2) is bonded in a 9-coordinate geometry to two equivalent O(3), three equivalent O(2), and four equivalent O(1) atoms. Cu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted CuO6 octahedra that share corners with four equivalent Li(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent La(1), two equivalent La(2), and one Cu(1) atom to form distorted OLiLa4Cu octahedra that share corners with two equivalent O(1)LiLa4Cu octahedra, corners with six equivalent O(3)LiLa5 octahedra, edges with two equivalent O(1)LiLa4Cu octahedra, faces with two equivalent O(3)LiLa5 octahedra, and faces with four equivalent O(1)LiLa4Cu octahedra. The corner-sharing octahedral tilt angles range from 0-52°. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent La(1), three equivalent La(2), and one Cu(1) atom. In the third O site, O(3) is bonded to one Li(1), two equivalent La(2), and three equivalent La(1) atoms to form distorted OLiLa5 octahedra that share corners with five equivalent O(3)LiLa5 octahedra, corners with twelve equivalent O(1)LiLa4Cu octahedra, edges with two equivalent O(3)LiLa5 octahedra, and faces with four equivalent O(1)LiLa4Cu octahedra. The corner-sharing octahedral tilt angles range from 0-52°. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiLa4CuO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.112
_cell_length_b   7.112
_cell_length_c   5.305
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   136.142
_symmetry_Int_Tables_number   1
_cell_volume   185.940
_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  0.500  0.500  0.500  1.0
  La  La1  1  0.861  0.139  0.500  1.0
  La  La2  1  0.139  0.861  0.500  1.0
  La  La3  1  0.362  0.638  0.000  1.0
  La  La4  1  0.638  0.362  0.000  1.0
  Cu  Cu5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.243  0.243  0.245  1.0
  O  O7  1  0.186  0.814  0.000  1.0
  O  O8  1  0.814  0.186  0.000  1.0
  O  O9  1  0.321  0.679  0.500  1.0
  O  O10  1  0.679  0.321  0.500  1.0
  O  O11  1  0.757  0.757  0.755  1.0
  O  O12  1  0.757  0.757  0.245  1.0
  O  O13  1  0.243  0.243  0.755  1.0
[/CIF]
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The structure described by LiLa4CuO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmmm space group. Li(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to two equivalent O(2), three equivalent O(3), and four equivalent O(1) atoms. In the second La site, La(2) is bonded in a 9-coordinate geometry to two equivalent O(3), three equivalent O(2), and four equivalent O(1) atoms. Cu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted CuO6 octahedra that share corners with four equivalent Li(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent La(1), two equivalent La(2), and one Cu(1) atom to form distorted OLiLa4Cu octahedra that share corners with two equivalent O(1)LiLa4Cu octahedra, corners with six equivalent O(3)LiLa5 octahedra, edges with two equivalent O(1)LiLa4Cu octahedra, faces with two equivalent O(3)LiLa5 octahedra, and faces with four equivalent O(1)LiLa4Cu octahedra. The corner-sharing octahedral tilt angles range from 0-52°. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent La(1), three equivalent La(2), and one Cu(1) atom. In the third O site, O(3) is bonded to one Li(1), two equivalent La(2), and three equivalent La(1) atoms to form distorted OLiLa5 octahedra that share corners with five equivalent O(3)LiLa5 octahedra, corners with twelve equivalent O(1)LiLa4Cu octahedra, edges with two equivalent O(3)LiLa5 octahedra, and faces with four equivalent O(1)LiLa4Cu octahedra. The corner-sharing octahedral tilt angles range from 0-52°. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiLa4CuO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.112
_cell_length_b   7.112
_cell_length_c   5.305
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   136.142
_symmetry_Int_Tables_number   1
_cell_volume   185.940
_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  0.500  0.500  0.500  1.0
  La  La1  1  0.861  0.139  0.500  1.0
  La  La2  1  0.139  0.861  0.500  1.0
  La  La3  1  0.362  0.638  0.000  1.0
  La  La4  1  0.638  0.362  0.000  1.0
  Cu  Cu5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.243  0.243  0.245  1.0
  O  O7  1  0.186  0.814  0.000  1.0
  O  O8  1  0.814  0.186  0.000  1.0
  O  O9  1  0.321  0.679  0.500  1.0
  O  O10  1  0.679  0.321  0.500  1.0
  O  O11  1  0.757  0.757  0.755  1.0
  O  O12  1  0.757  0.757  0.245  1.0
  O  O13  1  0.243  0.243  0.755  1.0
[/CIF]
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