The crystal structure described by LaCrNiO6 crystallizes in the triclinic P1 space group. La(1) is bonded in a 13-coordinate geometry to one Cr(1), one Ni(1), one O(3), two equivalent O(1), two equivalent O(2), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. Cr(1) is bonded in a 1-coordinate geometry to one La(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Ni(1) is bonded in a distorted linear geometry to one La(1), one O(2), one O(4), and one O(5) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent La(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent La(1), one Cr(1), and one Ni(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one La(1) and one Cr(1) atom. In the fourth O site, O(4) is bonded in a linear geometry to two equivalent La(1), one Cr(1), and one Ni(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to two equivalent La(1), one Cr(1), and one Ni(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent La(1) and one Cr(1) atom. is represented by the CIF card [CIF]
data_LaCrNiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.144
_cell_length_b   5.331
_cell_length_c   5.516
_cell_angle_alpha   117.263
_cell_angle_beta   90.950
_cell_angle_gamma   118.579
_symmetry_Int_Tables_number   1
_cell_volume   112.564
_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  0.492  0.750  0.279  1.0
  Cr  Cr1  1  0.961  0.998  0.566  1.0
  Ni  Ni2  1  0.995  0.499  0.015  1.0
  O  O3  1  0.484  0.298  0.250  1.0
  O  O4  1  0.966  0.214  0.296  1.0
  O  O5  1  0.084  0.795  0.687  1.0
  O  O6  1  0.960  0.215  0.777  1.0
  O  O7  1  0.034  0.776  0.227  1.0
  O  O8  1  0.524  0.715  0.744  1.0
[/CIF]
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The crystal structure described by LaCrNiO6 crystallizes in the triclinic P1 space group. La(1) is bonded in a 13-coordinate geometry to one Cr(1), one Ni(1), one O(3), two equivalent O(1), two equivalent O(2), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. Cr(1) is bonded in a 1-coordinate geometry to one La(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Ni(1) is bonded in a distorted linear geometry to one La(1), one O(2), one O(4), and one O(5) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent La(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent La(1), one Cr(1), and one Ni(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one La(1) and one Cr(1) atom. In the fourth O site, O(4) is bonded in a linear geometry to two equivalent La(1), one Cr(1), and one Ni(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to two equivalent La(1), one Cr(1), and one Ni(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent La(1) and one Cr(1) atom. is represented by the CIF card [CIF]
data_LaCrNiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.144
_cell_length_b   5.331
_cell_length_c   5.516
_cell_angle_alpha   117.263
_cell_angle_beta   90.950
_cell_angle_gamma   118.579
_symmetry_Int_Tables_number   1
_cell_volume   112.564
_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  0.492  0.750  0.279  1.0
  Cr  Cr1  1  0.961  0.998  0.566  1.0
  Ni  Ni2  1  0.995  0.499  0.015  1.0
  O  O3  1  0.484  0.298  0.250  1.0
  O  O4  1  0.966  0.214  0.296  1.0
  O  O5  1  0.084  0.795  0.687  1.0
  O  O6  1  0.960  0.215  0.777  1.0
  O  O7  1  0.034  0.776  0.227  1.0
  O  O8  1  0.524  0.715  0.744  1.0
[/CIF]
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