The crystal structure described by LaCrReO6 crystallizes in the triclinic P1 space group. La(1) is bonded in a 12-coordinate geometry to one Cr(1), one Re(1), two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. Cr(1) is bonded in a linear geometry to one La(1), one O(1), one O(4), one O(5), and one O(6) atom. Re(1) is bonded in a distorted linear geometry to one La(1), one O(1), one O(4), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent La(1), one Cr(1), and one Re(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent La(1) atoms. In the third O site, O(3) is bonded in a linear geometry to two equivalent La(1) atoms. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to two equivalent La(1), one Cr(1), and one Re(1) atom. In the fifth O site, O(5) is bonded in a distorted linear geometry to two equivalent La(1), one Cr(1), and one Re(1) atom. In the sixth O site, O(6) is bonded in a linear geometry to one Cr(1) and one Re(1) atom. is represented by the CIF card [CIF]
data_LaCrReO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.478
_cell_length_b   5.481
_cell_length_c   5.480
_cell_angle_alpha   119.893
_cell_angle_beta   90.177
_cell_angle_gamma   119.848
_symmetry_Int_Tables_number   1
_cell_volume   116.635
_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  0.006  0.245  0.740  1.0
  Cr  Cr1  1  0.509  0.999  0.490  1.0
  Re  Re2  1  0.510  0.499  0.990  1.0
  O  O3  1  0.455  0.694  0.746  1.0
  O  O4  1  0.002  0.769  0.718  1.0
  O  O5  1  0.017  0.237  0.272  1.0
  O  O6  1  0.524  0.775  0.207  1.0
  O  O7  1  0.505  0.230  0.766  1.0
  O  O8  1  0.554  0.292  0.231  1.0
[/CIF]
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The crystal structure described by LaCrReO6 crystallizes in the triclinic P1 space group. La(1) is bonded in a 12-coordinate geometry to one Cr(1), one Re(1), two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. Cr(1) is bonded in a linear geometry to one La(1), one O(1), one O(4), one O(5), and one O(6) atom. Re(1) is bonded in a distorted linear geometry to one La(1), one O(1), one O(4), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent La(1), one Cr(1), and one Re(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent La(1) atoms. In the third O site, O(3) is bonded in a linear geometry to two equivalent La(1) atoms. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to two equivalent La(1), one Cr(1), and one Re(1) atom. In the fifth O site, O(5) is bonded in a distorted linear geometry to two equivalent La(1), one Cr(1), and one Re(1) atom. In the sixth O site, O(6) is bonded in a linear geometry to one Cr(1) and one Re(1) atom. is represented by the CIF card [CIF]
data_LaCrReO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.478
_cell_length_b   5.481
_cell_length_c   5.480
_cell_angle_alpha   119.893
_cell_angle_beta   90.177
_cell_angle_gamma   119.848
_symmetry_Int_Tables_number   1
_cell_volume   116.635
_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  0.006  0.245  0.740  1.0
  Cr  Cr1  1  0.509  0.999  0.490  1.0
  Re  Re2  1  0.510  0.499  0.990  1.0
  O  O3  1  0.455  0.694  0.746  1.0
  O  O4  1  0.002  0.769  0.718  1.0
  O  O5  1  0.017  0.237  0.272  1.0
  O  O6  1  0.524  0.775  0.207  1.0
  O  O7  1  0.505  0.230  0.766  1.0
  O  O8  1  0.554  0.292  0.231  1.0
[/CIF]
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