The material structure described by La4Cu3MoO12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to one O(10), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom. In the second La site, La(2) is bonded in a 9-coordinate geometry to one O(1), one O(11), one O(12), one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. In the third La site, La(3) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(12), one O(2), one O(3), one O(6), and one O(9) atom. In the fourth La site, La(4) is bonded in a 9-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(2), one O(3), one O(4), one O(7), and one O(8) atom. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent O(3), two equivalent O(6), and two equivalent O(9) atoms to form MoO6 octahedra that share corners with two equivalent Cu(2)O6 octahedra, corners with two equivalent Cu(5)O6 octahedra, and corners with two equivalent Cu(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-39°. In the second Mo site, Mo(2) is bonded to two equivalent O(1), two equivalent O(11), and two equivalent O(5) atoms to form MoO6 octahedra that share corners with two equivalent Cu(3)O6 octahedra, corners with two equivalent Cu(5)O6 octahedra, and corners with two equivalent Cu(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-38°. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(10), two equivalent O(2), and two equivalent O(7) atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles range from 17-29°. In the second Cu site, Cu(2) is bonded to two equivalent O(10), two equivalent O(3), and two equivalent O(8) atoms to form CuO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra, and corners with two equivalent Cu(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-37°. In the third Cu site, Cu(3) is bonded to two equivalent O(11), two equivalent O(4), and two equivalent O(7) atoms to form CuO6 octahedra that share corners with two equivalent Mo(2)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra, and corners with two equivalent Cu(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-33°. In the fourth Cu site, Cu(4) is bonded to two equivalent O(12), two equivalent O(4), and two equivalent O(8) atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles range from 21-30°. In the fifth Cu site, Cu(5) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(9) atoms to form CuO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with two equivalent Mo(2)O6 octahedra, and corners with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-37°. In the sixth Cu site, Cu(6) is bonded to two equivalent O(1), two equivalent O(12), and two equivalent O(6) atoms to form CuO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with two equivalent Mo(2)O6 octahedra, and corners with two equivalent Cu(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-39°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one La(2), one La(4), one Mo(2), and one Cu(6) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one La(1), one La(3), one La(4), one Cu(1), and one Cu(5) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one La(1), one La(3), one La(4), one Mo(1), and one Cu(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one La(1), one La(2), one La(4), one Cu(3), and one Cu(4) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one La(1), one La(2), one Mo(2), and one Cu(5) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one La(1), one La(2), one La(3), one Mo(1), and one Cu(6) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one La(1), one La(2), one La(4), one Cu(1), and one Cu(3) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one La(1), one La(2), one La(4), one Cu(2), and one Cu(4) atom. In the ninth O site, O(9) is bonded to one La(2), one La(3), one Mo(1), and one Cu(5) atom to form distorted corner-sharing OLa2CuMo tetrahedra. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one La(1), one La(3), one La(4), one Cu(1), and one Cu(2) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one La(2), one La(3), one La(4), one Mo(2), and one Cu(3) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one La(2), one La(3), one La(4), one Cu(4), and one Cu(6) atom. is represented by the CIF card [CIF]
data_La4Cu3MoO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.824
_cell_length_b   8.306
_cell_length_c   7.975
_cell_angle_alpha   92.712
_cell_angle_beta   90.620
_cell_angle_gamma   90.632
_symmetry_Int_Tables_number   1
_cell_volume   517.556
_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
  La  La0  1  0.741  0.790  0.716  1.0
  La  La1  1  0.259  0.210  0.284  1.0
  La  La2  1  0.763  0.254  0.202  1.0
  La  La3  1  0.237  0.746  0.798  1.0
  La  La4  1  0.751  0.253  0.716  1.0
  La  La5  1  0.249  0.747  0.284  1.0
  La  La6  1  0.744  0.804  0.230  1.0
  La  La7  1  0.256  0.196  0.770  1.0
  Cu  Cu8  1  0.500  0.000  0.500  1.0
  Cu  Cu9  1  0.000  0.000  0.500  1.0
  Cu  Cu10  1  0.500  0.000  0.000  1.0
  Cu  Cu11  1  0.000  0.000  0.000  1.0
  Cu  Cu12  1  0.500  0.500  0.500  1.0
  Cu  Cu13  1  0.000  0.500  0.000  1.0
  Mo  Mo14  1  0.000  0.500  0.500  1.0
  Mo  Mo15  1  0.500  0.500  0.000  1.0
  O  O16  1  0.737  0.535  0.077  1.0
  O  O17  1  0.263  0.465  0.923  1.0
  O  O18  1  0.544  0.735  0.449  1.0
  O  O19  1  0.049  0.284  0.571  1.0
  O  O20  1  0.456  0.265  0.551  1.0
  O  O21  1  0.951  0.716  0.429  1.0
  O  O22  1  0.746  0.966  0.970  1.0
  O  O23  1  0.254  0.034  0.030  1.0
  O  O24  1  0.556  0.561  0.775  1.0
  O  O25  1  0.048  0.428  0.271  1.0
  O  O26  1  0.444  0.439  0.225  1.0
  O  O27  1  0.952  0.572  0.729  1.0
  O  O28  1  0.462  0.956  0.758  1.0
  O  O29  1  0.966  0.041  0.256  1.0
  O  O30  1  0.538  0.044  0.242  1.0
  O  O31  1  0.034  0.959  0.744  1.0
  O  O32  1  0.762  0.427  0.469  1.0
  O  O33  1  0.238  0.573  0.531  1.0
  O  O34  1  0.755  0.017  0.534  1.0
  O  O35  1  0.245  0.983  0.466  1.0
  O  O36  1  0.450  0.724  0.058  1.0
  O  O37  1  0.946  0.271  0.954  1.0
  O  O38  1  0.550  0.276  0.942  1.0
  O  O39  1  0.054  0.729  0.046  1.0
[/CIF]
.
The material structure described by La4Cu3MoO12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to one O(10), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom. In the second La site, La(2) is bonded in a 9-coordinate geometry to one O(1), one O(11), one O(12), one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. In the third La site, La(3) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(12), one O(2), one O(3), one O(6), and one O(9) atom. In the fourth La site, La(4) is bonded in a 9-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(2), one O(3), one O(4), one O(7), and one O(8) atom. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent O(3), two equivalent O(6), and two equivalent O(9) atoms to form MoO6 octahedra that share corners with two equivalent Cu(2)O6 octahedra, corners with two equivalent Cu(5)O6 octahedra, and corners with two equivalent Cu(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-39°. In the second Mo site, Mo(2) is bonded to two equivalent O(1), two equivalent O(11), and two equivalent O(5) atoms to form MoO6 octahedra that share corners with two equivalent Cu(3)O6 octahedra, corners with two equivalent Cu(5)O6 octahedra, and corners with two equivalent Cu(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-38°. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(10), two equivalent O(2), and two equivalent O(7) atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles range from 17-29°. In the second Cu site, Cu(2) is bonded to two equivalent O(10), two equivalent O(3), and two equivalent O(8) atoms to form CuO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra, and corners with two equivalent Cu(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-37°. In the third Cu site, Cu(3) is bonded to two equivalent O(11), two equivalent O(4), and two equivalent O(7) atoms to form CuO6 octahedra that share corners with two equivalent Mo(2)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra, and corners with two equivalent Cu(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-33°. In the fourth Cu site, Cu(4) is bonded to two equivalent O(12), two equivalent O(4), and two equivalent O(8) atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles range from 21-30°. In the fifth Cu site, Cu(5) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(9) atoms to form CuO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with two equivalent Mo(2)O6 octahedra, and corners with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-37°. In the sixth Cu site, Cu(6) is bonded to two equivalent O(1), two equivalent O(12), and two equivalent O(6) atoms to form CuO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with two equivalent Mo(2)O6 octahedra, and corners with two equivalent Cu(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-39°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one La(2), one La(4), one Mo(2), and one Cu(6) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one La(1), one La(3), one La(4), one Cu(1), and one Cu(5) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one La(1), one La(3), one La(4), one Mo(1), and one Cu(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one La(1), one La(2), one La(4), one Cu(3), and one Cu(4) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one La(1), one La(2), one Mo(2), and one Cu(5) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one La(1), one La(2), one La(3), one Mo(1), and one Cu(6) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one La(1), one La(2), one La(4), one Cu(1), and one Cu(3) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one La(1), one La(2), one La(4), one Cu(2), and one Cu(4) atom. In the ninth O site, O(9) is bonded to one La(2), one La(3), one Mo(1), and one Cu(5) atom to form distorted corner-sharing OLa2CuMo tetrahedra. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one La(1), one La(3), one La(4), one Cu(1), and one Cu(2) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one La(2), one La(3), one La(4), one Mo(2), and one Cu(3) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one La(2), one La(3), one La(4), one Cu(4), and one Cu(6) atom. is represented by the CIF card [CIF]
data_La4Cu3MoO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.824
_cell_length_b   8.306
_cell_length_c   7.975
_cell_angle_alpha   92.712
_cell_angle_beta   90.620
_cell_angle_gamma   90.632
_symmetry_Int_Tables_number   1
_cell_volume   517.556
_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
  La  La0  1  0.741  0.790  0.716  1.0
  La  La1  1  0.259  0.210  0.284  1.0
  La  La2  1  0.763  0.254  0.202  1.0
  La  La3  1  0.237  0.746  0.798  1.0
  La  La4  1  0.751  0.253  0.716  1.0
  La  La5  1  0.249  0.747  0.284  1.0
  La  La6  1  0.744  0.804  0.230  1.0
  La  La7  1  0.256  0.196  0.770  1.0
  Cu  Cu8  1  0.500  0.000  0.500  1.0
  Cu  Cu9  1  0.000  0.000  0.500  1.0
  Cu  Cu10  1  0.500  0.000  0.000  1.0
  Cu  Cu11  1  0.000  0.000  0.000  1.0
  Cu  Cu12  1  0.500  0.500  0.500  1.0
  Cu  Cu13  1  0.000  0.500  0.000  1.0
  Mo  Mo14  1  0.000  0.500  0.500  1.0
  Mo  Mo15  1  0.500  0.500  0.000  1.0
  O  O16  1  0.737  0.535  0.077  1.0
  O  O17  1  0.263  0.465  0.923  1.0
  O  O18  1  0.544  0.735  0.449  1.0
  O  O19  1  0.049  0.284  0.571  1.0
  O  O20  1  0.456  0.265  0.551  1.0
  O  O21  1  0.951  0.716  0.429  1.0
  O  O22  1  0.746  0.966  0.970  1.0
  O  O23  1  0.254  0.034  0.030  1.0
  O  O24  1  0.556  0.561  0.775  1.0
  O  O25  1  0.048  0.428  0.271  1.0
  O  O26  1  0.444  0.439  0.225  1.0
  O  O27  1  0.952  0.572  0.729  1.0
  O  O28  1  0.462  0.956  0.758  1.0
  O  O29  1  0.966  0.041  0.256  1.0
  O  O30  1  0.538  0.044  0.242  1.0
  O  O31  1  0.034  0.959  0.744  1.0
  O  O32  1  0.762  0.427  0.469  1.0
  O  O33  1  0.238  0.573  0.531  1.0
  O  O34  1  0.755  0.017  0.534  1.0
  O  O35  1  0.245  0.983  0.466  1.0
  O  O36  1  0.450  0.724  0.058  1.0
  O  O37  1  0.946  0.271  0.954  1.0
  O  O38  1  0.550  0.276  0.942  1.0
  O  O39  1  0.054  0.729  0.046  1.0
[/CIF]
.