The compound described by La2ZrCuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/m space group. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 6-coordinate geometry to one O(2), one O(4), two equivalent O(5), 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(7), two equivalent O(3), two equivalent O(5), and two equivalent O(8) atoms. In the third La site, La(3) is bonded in a 8-coordinate geometry to one O(1), one O(4), two equivalent O(3), two equivalent O(6), and two equivalent O(8) atoms. In the fourth La site, La(4) is bonded in a 9-coordinate geometry to one O(1), one O(4), one O(7), two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(8) atoms to form ZrO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra, corners with two equivalent Zr(2)O6 octahedra, and corners with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-44°. In the second Zr site, Zr(2) is bonded to two equivalent O(5), two equivalent O(7), and two equivalent O(8) atoms to form ZrO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra, corners with two equivalent Zr(2)O6 octahedra, and corners with two equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-44°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form CuO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra, and corners with two equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-35°. In the second Cu site, Cu(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form CuO6 octahedra that share corners with two equivalent Zr(2)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra, and corners with two equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-33°. There are eight inequivalent O sites. In the first O site, O(7) is bonded in a 4-coordinate geometry to one La(2), one La(4), and two equivalent Zr(2) atoms. In the second O site, O(8) is bonded in a 3-coordinate geometry to one La(2), one La(3), one Zr(1), and one Zr(2) atom. In the third O site, O(1) is bonded in a 4-coordinate geometry to one La(2), one La(3), one La(4), and two equivalent Cu(2) atoms. In the fourth O site, O(2) is bonded to one La(1), one La(2), and two equivalent Zr(1) atoms to form corner-sharing OLa2Zr2 tetrahedra. In the fifth O site, O(3) is bonded in a 5-coordinate geometry to one La(2), one La(3), one La(4), one Cu(1), and one Cu(2) atom. In the sixth O site, O(4) is bonded in a 4-coordinate geometry to one La(1), one La(3), one La(4), and two equivalent Cu(1) atoms. In the seventh O site, O(5) is bonded in a 5-coordinate geometry to one La(1), one La(2), one La(4), one Zr(2), and one Cu(2) atom. In the eighth O site, O(6) is bonded in a 5-coordinate geometry to one La(1), one La(3), one La(4), one Zr(1), and one Cu(1) atom. is represented by the CIF file [CIF]
data_La2ZrCuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.922
_cell_length_b   7.904
_cell_length_c   8.692
_cell_angle_alpha   87.852
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   543.873
_cell_formula_units_Z   4
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  0.750  0.285  0.729  1.0
  La  La1  1  0.250  0.715  0.271  1.0
  La  La2  1  0.750  0.797  0.741  1.0
  La  La3  1  0.250  0.203  0.259  1.0
  La  La4  1  0.750  0.283  0.294  1.0
  La  La5  1  0.250  0.717  0.706  1.0
  La  La6  1  0.750  0.769  0.307  1.0
  La  La7  1  0.250  0.231  0.693  1.0
  Zr  Zr8  1  0.000  0.500  0.000  1.0
  Zr  Zr9  1  0.500  0.500  0.000  1.0
  Zr  Zr10  1  0.000  0.000  0.000  1.0
  Zr  Zr11  1  0.500  0.000  0.000  1.0
  Cu  Cu12  1  0.000  0.500  0.500  1.0
  Cu  Cu13  1  0.500  0.500  0.500  1.0
  Cu  Cu14  1  0.000  0.000  0.500  1.0
  Cu  Cu15  1  0.500  0.000  0.500  1.0
  O  O16  1  0.750  0.029  0.468  1.0
  O  O17  1  0.250  0.971  0.532  1.0
  O  O18  1  0.750  0.529  0.912  1.0
  O  O19  1  0.250  0.471  0.088  1.0
  O  O20  1  0.968  0.751  0.547  1.0
  O  O21  1  0.032  0.249  0.453  1.0
  O  O22  1  0.468  0.249  0.453  1.0
  O  O23  1  0.532  0.751  0.547  1.0
  O  O24  1  0.750  0.472  0.511  1.0
  O  O25  1  0.250  0.528  0.489  1.0
  O  O26  1  0.443  0.942  0.232  1.0
  O  O27  1  0.557  0.058  0.768  1.0
  O  O28  1  0.943  0.058  0.768  1.0
  O  O29  1  0.057  0.942  0.232  1.0
  O  O30  1  0.947  0.566  0.227  1.0
  O  O31  1  0.053  0.434  0.773  1.0
  O  O32  1  0.447  0.434  0.773  1.0
  O  O33  1  0.553  0.566  0.227  1.0
  O  O34  1  0.750  0.914  0.036  1.0
  O  O35  1  0.250  0.086  0.964  1.0
  O  O36  1  0.946  0.248  0.077  1.0
  O  O37  1  0.054  0.752  0.923  1.0
  O  O38  1  0.446  0.752  0.923  1.0
  O  O39  1  0.554  0.248  0.077  1.0
[/CIF]
.
The compound described by La2ZrCuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/m space group. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 6-coordinate geometry to one O(2), one O(4), two equivalent O(5), 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(7), two equivalent O(3), two equivalent O(5), and two equivalent O(8) atoms. In the third La site, La(3) is bonded in a 8-coordinate geometry to one O(1), one O(4), two equivalent O(3), two equivalent O(6), and two equivalent O(8) atoms. In the fourth La site, La(4) is bonded in a 9-coordinate geometry to one O(1), one O(4), one O(7), two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(8) atoms to form ZrO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra, corners with two equivalent Zr(2)O6 octahedra, and corners with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-44°. In the second Zr site, Zr(2) is bonded to two equivalent O(5), two equivalent O(7), and two equivalent O(8) atoms to form ZrO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra, corners with two equivalent Zr(2)O6 octahedra, and corners with two equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-44°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form CuO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra, and corners with two equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-35°. In the second Cu site, Cu(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form CuO6 octahedra that share corners with two equivalent Zr(2)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra, and corners with two equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-33°. There are eight inequivalent O sites. In the first O site, O(7) is bonded in a 4-coordinate geometry to one La(2), one La(4), and two equivalent Zr(2) atoms. In the second O site, O(8) is bonded in a 3-coordinate geometry to one La(2), one La(3), one Zr(1), and one Zr(2) atom. In the third O site, O(1) is bonded in a 4-coordinate geometry to one La(2), one La(3), one La(4), and two equivalent Cu(2) atoms. In the fourth O site, O(2) is bonded to one La(1), one La(2), and two equivalent Zr(1) atoms to form corner-sharing OLa2Zr2 tetrahedra. In the fifth O site, O(3) is bonded in a 5-coordinate geometry to one La(2), one La(3), one La(4), one Cu(1), and one Cu(2) atom. In the sixth O site, O(4) is bonded in a 4-coordinate geometry to one La(1), one La(3), one La(4), and two equivalent Cu(1) atoms. In the seventh O site, O(5) is bonded in a 5-coordinate geometry to one La(1), one La(2), one La(4), one Zr(2), and one Cu(2) atom. In the eighth O site, O(6) is bonded in a 5-coordinate geometry to one La(1), one La(3), one La(4), one Zr(1), and one Cu(1) atom. is represented by the CIF file [CIF]
data_La2ZrCuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.922
_cell_length_b   7.904
_cell_length_c   8.692
_cell_angle_alpha   87.852
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   543.873
_cell_formula_units_Z   4
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  0.750  0.285  0.729  1.0
  La  La1  1  0.250  0.715  0.271  1.0
  La  La2  1  0.750  0.797  0.741  1.0
  La  La3  1  0.250  0.203  0.259  1.0
  La  La4  1  0.750  0.283  0.294  1.0
  La  La5  1  0.250  0.717  0.706  1.0
  La  La6  1  0.750  0.769  0.307  1.0
  La  La7  1  0.250  0.231  0.693  1.0
  Zr  Zr8  1  0.000  0.500  0.000  1.0
  Zr  Zr9  1  0.500  0.500  0.000  1.0
  Zr  Zr10  1  0.000  0.000  0.000  1.0
  Zr  Zr11  1  0.500  0.000  0.000  1.0
  Cu  Cu12  1  0.000  0.500  0.500  1.0
  Cu  Cu13  1  0.500  0.500  0.500  1.0
  Cu  Cu14  1  0.000  0.000  0.500  1.0
  Cu  Cu15  1  0.500  0.000  0.500  1.0
  O  O16  1  0.750  0.029  0.468  1.0
  O  O17  1  0.250  0.971  0.532  1.0
  O  O18  1  0.750  0.529  0.912  1.0
  O  O19  1  0.250  0.471  0.088  1.0
  O  O20  1  0.968  0.751  0.547  1.0
  O  O21  1  0.032  0.249  0.453  1.0
  O  O22  1  0.468  0.249  0.453  1.0
  O  O23  1  0.532  0.751  0.547  1.0
  O  O24  1  0.750  0.472  0.511  1.0
  O  O25  1  0.250  0.528  0.489  1.0
  O  O26  1  0.443  0.942  0.232  1.0
  O  O27  1  0.557  0.058  0.768  1.0
  O  O28  1  0.943  0.058  0.768  1.0
  O  O29  1  0.057  0.942  0.232  1.0
  O  O30  1  0.947  0.566  0.227  1.0
  O  O31  1  0.053  0.434  0.773  1.0
  O  O32  1  0.447  0.434  0.773  1.0
  O  O33  1  0.553  0.566  0.227  1.0
  O  O34  1  0.750  0.914  0.036  1.0
  O  O35  1  0.250  0.086  0.964  1.0
  O  O36  1  0.946  0.248  0.077  1.0
  O  O37  1  0.054  0.752  0.923  1.0
  O  O38  1  0.446  0.752  0.923  1.0
  O  O39  1  0.554  0.248  0.077  1.0
[/CIF]
.