The structure described by La3IrO7 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. In the second La site, La(2) is bonded to one O(3), two equivalent O(2), and four equivalent O(1) atoms to form distorted LaO7 pentagonal bipyramids that share corners with two equivalent Ir(1)O6 octahedra, corners with three equivalent La(2)O7 pentagonal bipyramids, edges with two equivalent Ir(1)O6 octahedra, and edges with two equivalent La(2)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 32°. Ir(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form IrO6 octahedra that share corners with two equivalent Ir(1)O6 octahedra, corners with four equivalent La(2)O7 pentagonal bipyramids, and edges with four equivalent La(2)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one La(1), two equivalent La(2), and one Ir(1) atom. In the second O site, O(2) is bonded to two equivalent La(1) and two equivalent La(2) atoms to form OLa4 tetrahedra that share corners with six equivalent O(2)La4 tetrahedra, corners with two equivalent O(3)La2Ir2 trigonal pyramids, and  an edgeedge with one O(2)La4 tetrahedra. In the third O site, O(3) is bonded to two equivalent La(2) and two equivalent Ir(1) atoms to form distorted OLa2Ir2 trigonal pyramids that share corners with four equivalent O(2)La4 tetrahedra and corners with two equivalent O(3)La2Ir2 trigonal pyramids. is represented by the CIF card [CIF]
data_La3IrO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.742
_cell_length_b   6.742
_cell_length_c   7.621
_cell_angle_alpha   90.001
_cell_angle_beta   90.002
_cell_angle_gamma   112.951
_symmetry_Int_Tables_number   1
_cell_volume   318.995
_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  0.000  0.000  0.500  1.0
  La  La1  1  0.000  0.000  0.000  1.0
  La  La2  1  0.535  0.094  0.250  1.0
  La  La3  1  0.906  0.465  0.750  1.0
  La  La4  1  0.465  0.906  0.750  1.0
  La  La5  1  0.094  0.535  0.250  1.0
  Ir  Ir6  1  0.500  0.500  0.500  1.0
  Ir  Ir7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.445  0.193  0.543  1.0
  O  O9  1  0.807  0.555  0.457  1.0
  O  O10  1  0.445  0.193  0.957  1.0
  O  O11  1  0.807  0.555  0.043  1.0
  O  O12  1  0.555  0.807  0.457  1.0
  O  O13  1  0.193  0.445  0.543  1.0
  O  O14  1  0.555  0.807  0.043  1.0
  O  O15  1  0.193  0.445  0.957  1.0
  O  O16  1  0.160  0.900  0.250  1.0
  O  O17  1  0.100  0.840  0.750  1.0
  O  O18  1  0.840  0.100  0.750  1.0
  O  O19  1  0.900  0.160  0.250  1.0
  O  O20  1  0.408  0.408  0.250  1.0
  O  O21  1  0.592  0.592  0.750  1.0
[/CIF]
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The structure described by La3IrO7 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. In the second La site, La(2) is bonded to one O(3), two equivalent O(2), and four equivalent O(1) atoms to form distorted LaO7 pentagonal bipyramids that share corners with two equivalent Ir(1)O6 octahedra, corners with three equivalent La(2)O7 pentagonal bipyramids, edges with two equivalent Ir(1)O6 octahedra, and edges with two equivalent La(2)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 32°. Ir(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form IrO6 octahedra that share corners with two equivalent Ir(1)O6 octahedra, corners with four equivalent La(2)O7 pentagonal bipyramids, and edges with four equivalent La(2)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one La(1), two equivalent La(2), and one Ir(1) atom. In the second O site, O(2) is bonded to two equivalent La(1) and two equivalent La(2) atoms to form OLa4 tetrahedra that share corners with six equivalent O(2)La4 tetrahedra, corners with two equivalent O(3)La2Ir2 trigonal pyramids, and  an edgeedge with one O(2)La4 tetrahedra. In the third O site, O(3) is bonded to two equivalent La(2) and two equivalent Ir(1) atoms to form distorted OLa2Ir2 trigonal pyramids that share corners with four equivalent O(2)La4 tetrahedra and corners with two equivalent O(3)La2Ir2 trigonal pyramids. is represented by the CIF card [CIF]
data_La3IrO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.742
_cell_length_b   6.742
_cell_length_c   7.621
_cell_angle_alpha   90.001
_cell_angle_beta   90.002
_cell_angle_gamma   112.951
_symmetry_Int_Tables_number   1
_cell_volume   318.995
_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  0.000  0.000  0.500  1.0
  La  La1  1  0.000  0.000  0.000  1.0
  La  La2  1  0.535  0.094  0.250  1.0
  La  La3  1  0.906  0.465  0.750  1.0
  La  La4  1  0.465  0.906  0.750  1.0
  La  La5  1  0.094  0.535  0.250  1.0
  Ir  Ir6  1  0.500  0.500  0.500  1.0
  Ir  Ir7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.445  0.193  0.543  1.0
  O  O9  1  0.807  0.555  0.457  1.0
  O  O10  1  0.445  0.193  0.957  1.0
  O  O11  1  0.807  0.555  0.043  1.0
  O  O12  1  0.555  0.807  0.457  1.0
  O  O13  1  0.193  0.445  0.543  1.0
  O  O14  1  0.555  0.807  0.043  1.0
  O  O15  1  0.193  0.445  0.957  1.0
  O  O16  1  0.160  0.900  0.250  1.0
  O  O17  1  0.100  0.840  0.750  1.0
  O  O18  1  0.840  0.100  0.750  1.0
  O  O19  1  0.900  0.160  0.250  1.0
  O  O20  1  0.408  0.408  0.250  1.0
  O  O21  1  0.592  0.592  0.750  1.0
[/CIF]
.