The material described by La5Re3CoO16 crystallizes in the triclinic P-1 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(2), one O(3), one O(4), one O(5), one O(6), and two equivalent O(7) atoms. In the second La site, La(2) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(8) atom. In the third La site, La(3) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(1) atoms to form ReO6 octahedra that share  a cornercorner with one Co(1)O6 octahedra and  an edgeedge with one Re(1)O6 octahedra. The corner-sharing octahedral tilt angles are 33°. In the second Re site, Re(2) is bonded to two equivalent O(4), two equivalent O(7), and two equivalent O(8) atoms to form ReO6 octahedra that share corners with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-30°. Co(1) is bonded to two equivalent O(3), two equivalent O(7), and two equivalent O(8) atoms to form CoO6 octahedra that share corners with two equivalent Re(1)O6 octahedra and corners with four equivalent Re(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-33°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one La(3) and two equivalent Re(1) atoms. In the second O site, O(2) is bonded to one La(1), one La(2), one La(3), and one Re(1) atom to form OLa3Re tetrahedra that share  a cornercorner with one O(2)La3Re tetrahedra and corners with three equivalent O(3)La2CoRe tetrahedra. In the third O site, O(3) is bonded to one La(1), one La(2), one Re(1), and one Co(1) atom to form distorted OLa2CoRe tetrahedra that share  a cornercorner with one O(3)La2CoRe tetrahedra and corners with three equivalent O(2)La3Re tetrahedra. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one La(1), one La(2), and one Re(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one La(1), one La(2), one La(3), and one Re(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one La(1), one La(2), one La(3), and one Re(1) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to two equivalent La(1), one Re(2), and one Co(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one La(2), one Re(2), and one Co(1) atom. is represented by the CIF file [CIF]
data_La5CoRe3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.686
_cell_length_b   5.672
_cell_length_c   10.255
_cell_angle_alpha   86.755
_cell_angle_beta   93.602
_cell_angle_gamma   89.527
_symmetry_Int_Tables_number   1
_cell_volume   329.481
_cell_formula_units_Z   1
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  0.028  0.482  0.199  1.0
  La  La1  1  0.972  0.518  0.801  1.0
  La  La2  1  0.511  0.965  0.204  1.0
  La  La3  1  0.489  0.035  0.796  1.0
  La  La4  1  0.000  0.000  0.500  1.0
  Co  Co5  1  0.500  0.500  0.000  1.0
  Re  Re6  1  0.445  0.555  0.606  1.0
  Re  Re7  1  0.555  0.445  0.394  1.0
  Re  Re8  1  0.000  0.000  0.000  1.0
  O  O9  1  0.303  0.687  0.434  1.0
  O  O10  1  0.697  0.313  0.566  1.0
  O  O11  1  0.219  0.777  0.677  1.0
  O  O12  1  0.781  0.223  0.323  1.0
  O  O13  1  0.548  0.456  0.800  1.0
  O  O14  1  0.452  0.544  0.200  1.0
  O  O15  1  0.922  0.065  0.818  1.0
  O  O16  1  0.078  0.935  0.182  1.0
  O  O17  1  0.226  0.297  0.636  1.0
  O  O18  1  0.774  0.703  0.364  1.0
  O  O19  1  0.696  0.781  0.635  1.0
  O  O20  1  0.304  0.219  0.365  1.0
  O  O21  1  0.810  0.702  0.002  1.0
  O  O22  1  0.190  0.298  0.998  1.0
  O  O23  1  0.714  0.186  0.035  1.0
  O  O24  1  0.286  0.814  0.965  1.0
[/CIF]
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The material described by La5Re3CoO16 crystallizes in the triclinic P-1 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(2), one O(3), one O(4), one O(5), one O(6), and two equivalent O(7) atoms. In the second La site, La(2) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(8) atom. In the third La site, La(3) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(1) atoms to form ReO6 octahedra that share  a cornercorner with one Co(1)O6 octahedra and  an edgeedge with one Re(1)O6 octahedra. The corner-sharing octahedral tilt angles are 33°. In the second Re site, Re(2) is bonded to two equivalent O(4), two equivalent O(7), and two equivalent O(8) atoms to form ReO6 octahedra that share corners with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-30°. Co(1) is bonded to two equivalent O(3), two equivalent O(7), and two equivalent O(8) atoms to form CoO6 octahedra that share corners with two equivalent Re(1)O6 octahedra and corners with four equivalent Re(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-33°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one La(3) and two equivalent Re(1) atoms. In the second O site, O(2) is bonded to one La(1), one La(2), one La(3), and one Re(1) atom to form OLa3Re tetrahedra that share  a cornercorner with one O(2)La3Re tetrahedra and corners with three equivalent O(3)La2CoRe tetrahedra. In the third O site, O(3) is bonded to one La(1), one La(2), one Re(1), and one Co(1) atom to form distorted OLa2CoRe tetrahedra that share  a cornercorner with one O(3)La2CoRe tetrahedra and corners with three equivalent O(2)La3Re tetrahedra. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one La(1), one La(2), and one Re(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one La(1), one La(2), one La(3), and one Re(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one La(1), one La(2), one La(3), and one Re(1) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to two equivalent La(1), one Re(2), and one Co(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one La(2), one Re(2), and one Co(1) atom. is represented by the CIF file [CIF]
data_La5CoRe3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.686
_cell_length_b   5.672
_cell_length_c   10.255
_cell_angle_alpha   86.755
_cell_angle_beta   93.602
_cell_angle_gamma   89.527
_symmetry_Int_Tables_number   1
_cell_volume   329.481
_cell_formula_units_Z   1
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  0.028  0.482  0.199  1.0
  La  La1  1  0.972  0.518  0.801  1.0
  La  La2  1  0.511  0.965  0.204  1.0
  La  La3  1  0.489  0.035  0.796  1.0
  La  La4  1  0.000  0.000  0.500  1.0
  Co  Co5  1  0.500  0.500  0.000  1.0
  Re  Re6  1  0.445  0.555  0.606  1.0
  Re  Re7  1  0.555  0.445  0.394  1.0
  Re  Re8  1  0.000  0.000  0.000  1.0
  O  O9  1  0.303  0.687  0.434  1.0
  O  O10  1  0.697  0.313  0.566  1.0
  O  O11  1  0.219  0.777  0.677  1.0
  O  O12  1  0.781  0.223  0.323  1.0
  O  O13  1  0.548  0.456  0.800  1.0
  O  O14  1  0.452  0.544  0.200  1.0
  O  O15  1  0.922  0.065  0.818  1.0
  O  O16  1  0.078  0.935  0.182  1.0
  O  O17  1  0.226  0.297  0.636  1.0
  O  O18  1  0.774  0.703  0.364  1.0
  O  O19  1  0.696  0.781  0.635  1.0
  O  O20  1  0.304  0.219  0.365  1.0
  O  O21  1  0.810  0.702  0.002  1.0
  O  O22  1  0.190  0.298  0.998  1.0
  O  O23  1  0.714  0.186  0.035  1.0
  O  O24  1  0.286  0.814  0.965  1.0
[/CIF]
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