The material structure described by LiLa8Cu3O16 is (La,Ba)CuO4-derived structured and crystallizes in the triclinic P-1 space group. Li(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Cu(2)O6 octahedra and corners with two equivalent Cu(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(7), one O(8), and two equivalent O(6) atoms. In the second La site, La(2) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(6), one O(7), one O(8), and two equivalent O(5) atoms. In the third La site, La(3) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), one O(8), and two equivalent O(7) atoms. In the fourth La site, La(4) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), and two equivalent O(8) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. In the second Cu site, Cu(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(7) atoms to form CuO6 octahedra that share corners with two equivalent Li(1)O6 octahedra and corners with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the third Cu site, Cu(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(8) atoms to form CuO6 octahedra that share corners with two equivalent Li(1)O6 octahedra and corners with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one La(1), one La(2), one La(3), one La(4), and one Cu(3) atom to form distorted OLiLa4Cu octahedra that share corners with two equivalent O(1)LiLa4Cu octahedra, edges with two equivalent O(2)La4Cu2 octahedra, faces with two equivalent O(3)La4Cu2 octahedra, and faces with two equivalent O(4)LiLa4Cu octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one La(1), one La(2), one La(3), one La(4), one Cu(1), and one Cu(2) atom to form distorted OLa4Cu2 octahedra that share corners with two equivalent O(2)La4Cu2 octahedra, edges with two equivalent O(1)LiLa4Cu octahedra, faces with two equivalent O(3)La4Cu2 octahedra, and faces with two equivalent O(4)LiLa4Cu octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one La(1), one La(2), one La(3), one La(4), one Cu(1), and one Cu(3) atom to form distorted OLa4Cu2 octahedra that share corners with two equivalent O(3)La4Cu2 octahedra, edges with two equivalent O(4)LiLa4Cu octahedra, faces with two equivalent O(2)La4Cu2 octahedra, and faces with two equivalent O(1)LiLa4Cu octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to one Li(1), one La(1), one La(2), one La(3), one La(4), and one Cu(2) atom to form distorted OLiLa4Cu octahedra that share corners with two equivalent O(4)LiLa4Cu octahedra, edges with two equivalent O(3)La4Cu2 octahedra, faces with two equivalent O(2)La4Cu2 octahedra, and faces with two equivalent O(1)LiLa4Cu octahedra. The corner-sharing octahedra are not tilted. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Li(1), one La(1), one La(3), one La(4), and two equivalent La(2) atoms. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one La(2), one La(3), one La(4), two equivalent La(1), and one Cu(1) atom. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to one La(1), one La(2), one La(4), two equivalent La(3), and one Cu(2) atom. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to one La(1), one La(2), one La(3), two equivalent La(4), and one Cu(3) atom. is represented by the CIF file [CIF]
data_LiLa8Cu3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.094
_cell_length_b   7.592
_cell_length_c   7.592
_cell_angle_alpha   90.163
_cell_angle_beta   105.376
_cell_angle_gamma   105.572
_symmetry_Int_Tables_number   1
_cell_volume   378.568
_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  0.000  0.000  0.500  1.0
  La  La1  1  0.722  0.681  0.186  1.0
  La  La2  1  0.724  0.176  0.680  1.0
  La  La3  1  0.276  0.824  0.320  1.0
  La  La4  1  0.278  0.319  0.814  1.0
  La  La5  1  0.276  0.820  0.819  1.0
  La  La6  1  0.276  0.314  0.324  1.0
  La  La7  1  0.724  0.686  0.676  1.0
  La  La8  1  0.724  0.180  0.181  1.0
  Cu  Cu9  1  0.000  0.500  0.000  1.0
  Cu  Cu10  1  0.000  0.000  0.000  1.0
  Cu  Cu11  1  0.000  0.500  0.500  1.0
  O  O12  1  0.994  0.253  0.499  1.0
  O  O13  1  0.994  0.751  0.999  1.0
  O  O14  1  0.006  0.502  0.254  1.0
  O  O15  1  0.006  0.002  0.757  1.0
  O  O16  1  0.006  0.249  0.001  1.0
  O  O17  1  0.006  0.747  0.501  1.0
  O  O18  1  0.994  0.998  0.243  1.0
  O  O19  1  0.994  0.498  0.746  1.0
  O  O20  1  0.363  0.099  0.582  1.0
  O  O21  1  0.362  0.600  0.082  1.0
  O  O22  1  0.638  0.400  0.918  1.0
  O  O23  1  0.637  0.901  0.418  1.0
  O  O24  1  0.628  0.917  0.897  1.0
  O  O25  1  0.628  0.417  0.398  1.0
  O  O26  1  0.372  0.583  0.602  1.0
  O  O27  1  0.372  0.083  0.103  1.0
[/CIF]
.
The material structure described by LiLa8Cu3O16 is (La,Ba)CuO4-derived structured and crystallizes in the triclinic P-1 space group. Li(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Cu(2)O6 octahedra and corners with two equivalent Cu(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(7), one O(8), and two equivalent O(6) atoms. In the second La site, La(2) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(6), one O(7), one O(8), and two equivalent O(5) atoms. In the third La site, La(3) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), one O(8), and two equivalent O(7) atoms. In the fourth La site, La(4) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), and two equivalent O(8) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. In the second Cu site, Cu(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(7) atoms to form CuO6 octahedra that share corners with two equivalent Li(1)O6 octahedra and corners with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the third Cu site, Cu(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(8) atoms to form CuO6 octahedra that share corners with two equivalent Li(1)O6 octahedra and corners with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one La(1), one La(2), one La(3), one La(4), and one Cu(3) atom to form distorted OLiLa4Cu octahedra that share corners with two equivalent O(1)LiLa4Cu octahedra, edges with two equivalent O(2)La4Cu2 octahedra, faces with two equivalent O(3)La4Cu2 octahedra, and faces with two equivalent O(4)LiLa4Cu octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one La(1), one La(2), one La(3), one La(4), one Cu(1), and one Cu(2) atom to form distorted OLa4Cu2 octahedra that share corners with two equivalent O(2)La4Cu2 octahedra, edges with two equivalent O(1)LiLa4Cu octahedra, faces with two equivalent O(3)La4Cu2 octahedra, and faces with two equivalent O(4)LiLa4Cu octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one La(1), one La(2), one La(3), one La(4), one Cu(1), and one Cu(3) atom to form distorted OLa4Cu2 octahedra that share corners with two equivalent O(3)La4Cu2 octahedra, edges with two equivalent O(4)LiLa4Cu octahedra, faces with two equivalent O(2)La4Cu2 octahedra, and faces with two equivalent O(1)LiLa4Cu octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to one Li(1), one La(1), one La(2), one La(3), one La(4), and one Cu(2) atom to form distorted OLiLa4Cu octahedra that share corners with two equivalent O(4)LiLa4Cu octahedra, edges with two equivalent O(3)La4Cu2 octahedra, faces with two equivalent O(2)La4Cu2 octahedra, and faces with two equivalent O(1)LiLa4Cu octahedra. The corner-sharing octahedra are not tilted. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Li(1), one La(1), one La(3), one La(4), and two equivalent La(2) atoms. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one La(2), one La(3), one La(4), two equivalent La(1), and one Cu(1) atom. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to one La(1), one La(2), one La(4), two equivalent La(3), and one Cu(2) atom. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to one La(1), one La(2), one La(3), two equivalent La(4), and one Cu(3) atom. is represented by the CIF file [CIF]
data_LiLa8Cu3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.094
_cell_length_b   7.592
_cell_length_c   7.592
_cell_angle_alpha   90.163
_cell_angle_beta   105.376
_cell_angle_gamma   105.572
_symmetry_Int_Tables_number   1
_cell_volume   378.568
_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  0.000  0.000  0.500  1.0
  La  La1  1  0.722  0.681  0.186  1.0
  La  La2  1  0.724  0.176  0.680  1.0
  La  La3  1  0.276  0.824  0.320  1.0
  La  La4  1  0.278  0.319  0.814  1.0
  La  La5  1  0.276  0.820  0.819  1.0
  La  La6  1  0.276  0.314  0.324  1.0
  La  La7  1  0.724  0.686  0.676  1.0
  La  La8  1  0.724  0.180  0.181  1.0
  Cu  Cu9  1  0.000  0.500  0.000  1.0
  Cu  Cu10  1  0.000  0.000  0.000  1.0
  Cu  Cu11  1  0.000  0.500  0.500  1.0
  O  O12  1  0.994  0.253  0.499  1.0
  O  O13  1  0.994  0.751  0.999  1.0
  O  O14  1  0.006  0.502  0.254  1.0
  O  O15  1  0.006  0.002  0.757  1.0
  O  O16  1  0.006  0.249  0.001  1.0
  O  O17  1  0.006  0.747  0.501  1.0
  O  O18  1  0.994  0.998  0.243  1.0
  O  O19  1  0.994  0.498  0.746  1.0
  O  O20  1  0.363  0.099  0.582  1.0
  O  O21  1  0.362  0.600  0.082  1.0
  O  O22  1  0.638  0.400  0.918  1.0
  O  O23  1  0.637  0.901  0.418  1.0
  O  O24  1  0.628  0.917  0.897  1.0
  O  O25  1  0.628  0.417  0.398  1.0
  O  O26  1  0.372  0.583  0.602  1.0
  O  O27  1  0.372  0.083  0.103  1.0
[/CIF]
.