The material described by La3ReO8 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 7-coordinate geometry to one O(3), one O(4), one O(6), two equivalent O(1), and two equivalent O(2) atoms. In the second La site, La(2) is bonded in a 8-coordinate geometry to one O(3), one O(5), two equivalent O(2), and four equivalent O(1) atoms. In the third La site, La(3) is bonded in a 7-coordinate geometry to one O(4), one O(5), one O(6), two equivalent O(1), and two equivalent O(2) atoms. Re(1) is bonded in an octahedral geometry to one O(3), one O(4), one O(5), one O(6), and two equivalent O(2) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded to one La(1), one La(3), and two equivalent La(2) atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one La(1), one La(2), one La(3), and one Re(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one La(1), one La(2), and one Re(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one La(1), one La(3), and one Re(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one La(2), one La(3), and one Re(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one La(1), one La(3), and one Re(1) atom. is represented by the CIF card [CIF]
data_La3ReO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.239
_cell_length_b   7.588
_cell_length_c   7.588
_cell_angle_alpha   69.819
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   337.171
_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  0.750  0.109  0.661  1.0
  La  La1  1  0.250  0.891  0.339  1.0
  La  La2  1  0.250  0.398  0.397  1.0
  La  La3  1  0.750  0.602  0.603  1.0
  La  La4  1  0.250  0.339  0.891  1.0
  La  La5  1  0.750  0.661  0.109  1.0
  Re  Re6  1  0.250  0.820  0.820  1.0
  Re  Re7  1  0.750  0.180  0.180  1.0
  O  O8  1  1.000  0.335  0.664  1.0
  O  O9  1  0.500  0.665  0.336  1.0
  O  O10  1  0.000  0.665  0.336  1.0
  O  O11  1  0.500  0.335  0.664  1.0
  O  O12  1  0.952  0.804  0.804  1.0
  O  O13  1  0.452  0.196  0.196  1.0
  O  O14  1  0.048  0.196  0.196  1.0
  O  O15  1  0.548  0.804  0.804  1.0
  O  O16  1  0.750  0.969  0.406  1.0
  O  O17  1  0.250  0.031  0.594  1.0
  O  O18  1  0.750  0.338  0.337  1.0
  O  O19  1  0.250  0.662  0.663  1.0
  O  O20  1  0.750  0.406  0.969  1.0
  O  O21  1  0.250  0.594  0.031  1.0
  O  O22  1  0.750  0.034  0.032  1.0
  O  O23  1  0.250  0.966  0.968  1.0
[/CIF]
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The material described by La3ReO8 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 7-coordinate geometry to one O(3), one O(4), one O(6), two equivalent O(1), and two equivalent O(2) atoms. In the second La site, La(2) is bonded in a 8-coordinate geometry to one O(3), one O(5), two equivalent O(2), and four equivalent O(1) atoms. In the third La site, La(3) is bonded in a 7-coordinate geometry to one O(4), one O(5), one O(6), two equivalent O(1), and two equivalent O(2) atoms. Re(1) is bonded in an octahedral geometry to one O(3), one O(4), one O(5), one O(6), and two equivalent O(2) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded to one La(1), one La(3), and two equivalent La(2) atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one La(1), one La(2), one La(3), and one Re(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one La(1), one La(2), and one Re(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one La(1), one La(3), and one Re(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one La(2), one La(3), and one Re(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one La(1), one La(3), and one Re(1) atom. is represented by the CIF card [CIF]
data_La3ReO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.239
_cell_length_b   7.588
_cell_length_c   7.588
_cell_angle_alpha   69.819
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   337.171
_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  0.750  0.109  0.661  1.0
  La  La1  1  0.250  0.891  0.339  1.0
  La  La2  1  0.250  0.398  0.397  1.0
  La  La3  1  0.750  0.602  0.603  1.0
  La  La4  1  0.250  0.339  0.891  1.0
  La  La5  1  0.750  0.661  0.109  1.0
  Re  Re6  1  0.250  0.820  0.820  1.0
  Re  Re7  1  0.750  0.180  0.180  1.0
  O  O8  1  1.000  0.335  0.664  1.0
  O  O9  1  0.500  0.665  0.336  1.0
  O  O10  1  0.000  0.665  0.336  1.0
  O  O11  1  0.500  0.335  0.664  1.0
  O  O12  1  0.952  0.804  0.804  1.0
  O  O13  1  0.452  0.196  0.196  1.0
  O  O14  1  0.048  0.196  0.196  1.0
  O  O15  1  0.548  0.804  0.804  1.0
  O  O16  1  0.750  0.969  0.406  1.0
  O  O17  1  0.250  0.031  0.594  1.0
  O  O18  1  0.750  0.338  0.337  1.0
  O  O19  1  0.250  0.662  0.663  1.0
  O  O20  1  0.750  0.406  0.969  1.0
  O  O21  1  0.250  0.594  0.031  1.0
  O  O22  1  0.750  0.034  0.032  1.0
  O  O23  1  0.250  0.966  0.968  1.0
[/CIF]
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