The compound described by La2Zr2O7 crystallizes in the orthorhombic Pmma space group. There are two inequivalent La sites. In the first La site, La(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing LaO6 octahedra. The corner-sharing octahedral tilt angles are 75°. In the second La site, La(2) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. In the second Zr site, Zr(2) is bonded in a body-centered cubic geometry to two equivalent O(3), two equivalent O(4), and four equivalent O(5) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded to two equivalent La(1) and two equivalent Zr(1) atoms to form OLa2Zr2 tetrahedra that share corners with two equivalent O(4)Zr4 tetrahedra, corners with four equivalent O(1)La2Zr2 tetrahedra, corners with four equivalent O(2)La3Zr tetrahedra, corners with four equivalent O(5)LaZr3 tetrahedra,  an edgeedge with one O(4)Zr4 tetrahedra, and edges with four equivalent O(2)La3Zr tetrahedra. In the second O site, O(2) is bonded to one La(2), two equivalent La(1), and one Zr(1) atom to form distorted OLa3Zr tetrahedra that share corners with two equivalent O(1)La2Zr2 tetrahedra, corners with two equivalent O(3)La2Zr2 tetrahedra, corners with two equivalent O(5)LaZr3 tetrahedra, corners with two equivalent O(4)Zr4 tetrahedra, corners with six equivalent O(2)La3Zr tetrahedra,  an edgeedge with one O(2)La3Zr tetrahedra,  an edgeedge with one O(5)LaZr3 tetrahedra, and edges with two equivalent O(1)La2Zr2 tetrahedra. In the third O site, O(3) is bonded to two equivalent La(2) and two equivalent Zr(2) atoms to form OLa2Zr2 tetrahedra that share corners with two equivalent O(4)Zr4 tetrahedra, corners with four equivalent O(3)La2Zr2 tetrahedra, corners with four equivalent O(2)La3Zr tetrahedra, corners with four equivalent O(5)LaZr3 tetrahedra,  an edgeedge with one O(4)Zr4 tetrahedra, and edges with four equivalent O(5)LaZr3 tetrahedra. In the fourth O site, O(4) is bonded to two equivalent Zr(1) and two equivalent Zr(2) atoms to form OZr4 tetrahedra that share corners with two equivalent O(1)La2Zr2 tetrahedra, corners with two equivalent O(3)La2Zr2 tetrahedra, corners with four equivalent O(2)La3Zr tetrahedra, corners with four equivalent O(5)LaZr3 tetrahedra, corners with four equivalent O(4)Zr4 tetrahedra,  an edgeedge with one O(1)La2Zr2 tetrahedra,  an edgeedge with one O(3)La2Zr2 tetrahedra, and edges with four equivalent O(5)LaZr3 tetrahedra. In the fifth O site, O(5) is bonded to one La(2), one Zr(1), and two equivalent Zr(2) atoms to form OLaZr3 tetrahedra that share corners with two equivalent O(1)La2Zr2 tetrahedra, corners with two equivalent O(3)La2Zr2 tetrahedra, corners with two equivalent O(2)La3Zr tetrahedra, corners with two equivalent O(4)Zr4 tetrahedra, corners with six equivalent O(5)LaZr3 tetrahedra,  an edgeedge with one O(2)La3Zr tetrahedra,  an edgeedge with one O(5)LaZr3 tetrahedra, edges with two equivalent O(3)La2Zr2 tetrahedra, and edges with two equivalent O(4)Zr4 tetrahedra. is represented by the CIF card [CIF]
data_La2Zr2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.700
_cell_length_b   7.711
_cell_length_c   11.154
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   318.219
_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  0.500  0.500  0.500  1.0
  La  La1  1  0.000  0.250  0.776  1.0
  La  La2  1  0.000  0.750  0.224  1.0
  La  La3  1  0.500  0.000  0.500  1.0
  Zr  Zr4  1  0.000  0.250  0.236  1.0
  Zr  Zr5  1  0.000  0.750  0.764  1.0
  Zr  Zr6  1  0.500  0.500  0.000  1.0
  Zr  Zr7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.500  0.250  0.367  1.0
  O  O9  1  0.000  0.465  0.634  1.0
  O  O10  1  0.500  0.250  0.903  1.0
  O  O11  1  0.500  0.750  0.866  1.0
  O  O12  1  0.000  0.526  0.886  1.0
  O  O13  1  0.000  0.474  0.114  1.0
  O  O14  1  0.000  0.026  0.114  1.0
  O  O15  1  0.500  0.250  0.134  1.0
  O  O16  1  0.500  0.750  0.097  1.0
  O  O17  1  0.000  0.535  0.366  1.0
  O  O18  1  0.000  0.965  0.366  1.0
  O  O19  1  0.000  0.035  0.634  1.0
  O  O20  1  0.500  0.750  0.633  1.0
  O  O21  1  0.000  0.974  0.886  1.0
[/CIF]
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The compound described by La2Zr2O7 crystallizes in the orthorhombic Pmma space group. There are two inequivalent La sites. In the first La site, La(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing LaO6 octahedra. The corner-sharing octahedral tilt angles are 75°. In the second La site, La(2) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. In the second Zr site, Zr(2) is bonded in a body-centered cubic geometry to two equivalent O(3), two equivalent O(4), and four equivalent O(5) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded to two equivalent La(1) and two equivalent Zr(1) atoms to form OLa2Zr2 tetrahedra that share corners with two equivalent O(4)Zr4 tetrahedra, corners with four equivalent O(1)La2Zr2 tetrahedra, corners with four equivalent O(2)La3Zr tetrahedra, corners with four equivalent O(5)LaZr3 tetrahedra,  an edgeedge with one O(4)Zr4 tetrahedra, and edges with four equivalent O(2)La3Zr tetrahedra. In the second O site, O(2) is bonded to one La(2), two equivalent La(1), and one Zr(1) atom to form distorted OLa3Zr tetrahedra that share corners with two equivalent O(1)La2Zr2 tetrahedra, corners with two equivalent O(3)La2Zr2 tetrahedra, corners with two equivalent O(5)LaZr3 tetrahedra, corners with two equivalent O(4)Zr4 tetrahedra, corners with six equivalent O(2)La3Zr tetrahedra,  an edgeedge with one O(2)La3Zr tetrahedra,  an edgeedge with one O(5)LaZr3 tetrahedra, and edges with two equivalent O(1)La2Zr2 tetrahedra. In the third O site, O(3) is bonded to two equivalent La(2) and two equivalent Zr(2) atoms to form OLa2Zr2 tetrahedra that share corners with two equivalent O(4)Zr4 tetrahedra, corners with four equivalent O(3)La2Zr2 tetrahedra, corners with four equivalent O(2)La3Zr tetrahedra, corners with four equivalent O(5)LaZr3 tetrahedra,  an edgeedge with one O(4)Zr4 tetrahedra, and edges with four equivalent O(5)LaZr3 tetrahedra. In the fourth O site, O(4) is bonded to two equivalent Zr(1) and two equivalent Zr(2) atoms to form OZr4 tetrahedra that share corners with two equivalent O(1)La2Zr2 tetrahedra, corners with two equivalent O(3)La2Zr2 tetrahedra, corners with four equivalent O(2)La3Zr tetrahedra, corners with four equivalent O(5)LaZr3 tetrahedra, corners with four equivalent O(4)Zr4 tetrahedra,  an edgeedge with one O(1)La2Zr2 tetrahedra,  an edgeedge with one O(3)La2Zr2 tetrahedra, and edges with four equivalent O(5)LaZr3 tetrahedra. In the fifth O site, O(5) is bonded to one La(2), one Zr(1), and two equivalent Zr(2) atoms to form OLaZr3 tetrahedra that share corners with two equivalent O(1)La2Zr2 tetrahedra, corners with two equivalent O(3)La2Zr2 tetrahedra, corners with two equivalent O(2)La3Zr tetrahedra, corners with two equivalent O(4)Zr4 tetrahedra, corners with six equivalent O(5)LaZr3 tetrahedra,  an edgeedge with one O(2)La3Zr tetrahedra,  an edgeedge with one O(5)LaZr3 tetrahedra, edges with two equivalent O(3)La2Zr2 tetrahedra, and edges with two equivalent O(4)Zr4 tetrahedra. is represented by the CIF card [CIF]
data_La2Zr2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.700
_cell_length_b   7.711
_cell_length_c   11.154
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   318.219
_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  0.500  0.500  0.500  1.0
  La  La1  1  0.000  0.250  0.776  1.0
  La  La2  1  0.000  0.750  0.224  1.0
  La  La3  1  0.500  0.000  0.500  1.0
  Zr  Zr4  1  0.000  0.250  0.236  1.0
  Zr  Zr5  1  0.000  0.750  0.764  1.0
  Zr  Zr6  1  0.500  0.500  0.000  1.0
  Zr  Zr7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.500  0.250  0.367  1.0
  O  O9  1  0.000  0.465  0.634  1.0
  O  O10  1  0.500  0.250  0.903  1.0
  O  O11  1  0.500  0.750  0.866  1.0
  O  O12  1  0.000  0.526  0.886  1.0
  O  O13  1  0.000  0.474  0.114  1.0
  O  O14  1  0.000  0.026  0.114  1.0
  O  O15  1  0.500  0.250  0.134  1.0
  O  O16  1  0.500  0.750  0.097  1.0
  O  O17  1  0.000  0.535  0.366  1.0
  O  O18  1  0.000  0.965  0.366  1.0
  O  O19  1  0.000  0.035  0.634  1.0
  O  O20  1  0.500  0.750  0.633  1.0
  O  O21  1  0.000  0.974  0.886  1.0
[/CIF]
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