The material described by LaCrNiO6 crystallizes in the triclinic P1 space group. La(1) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. Cr(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Ni(1) is bonded in an octahedral geometry to one O(1), one O(2), one O(3), 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 distorted T-shaped geometry to two equivalent La(1), one Cr(1), and one Ni(1) atom. 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 3-coordinate geometry to two equivalent La(1), one Cr(1), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate 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 rectangular see-saw-like 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 2-coordinate geometry to two equivalent La(1), one Cr(1), and one Ni(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LaCrNiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.331
_cell_length_b   5.585
_cell_length_c   5.144
_cell_angle_alpha   63.379
_cell_angle_beta   118.579
_cell_angle_gamma   86.473
_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  0.750  0.279  0.492  1.0
  Cr  Cr1  1  0.998  0.566  0.961  1.0
  Ni  Ni2  1  0.499  0.015  0.995  1.0
  O  O3  1  0.298  0.250  0.484  1.0
  O  O4  1  0.214  0.296  0.966  1.0
  O  O5  1  0.795  0.687  0.084  1.0
  O  O6  1  0.215  0.777  0.960  1.0
  O  O7  1  0.776  0.227  0.034  1.0
  O  O8  1  0.715  0.744  0.524  1.0
[/CIF]
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The material described by LaCrNiO6 crystallizes in the triclinic P1 space group. La(1) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. Cr(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Ni(1) is bonded in an octahedral geometry to one O(1), one O(2), one O(3), 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 distorted T-shaped geometry to two equivalent La(1), one Cr(1), and one Ni(1) atom. 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 3-coordinate geometry to two equivalent La(1), one Cr(1), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate 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 rectangular see-saw-like 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 2-coordinate geometry to two equivalent La(1), one Cr(1), and one Ni(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LaCrNiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.331
_cell_length_b   5.585
_cell_length_c   5.144
_cell_angle_alpha   63.379
_cell_angle_beta   118.579
_cell_angle_gamma   86.473
_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  0.750  0.279  0.492  1.0
  Cr  Cr1  1  0.998  0.566  0.961  1.0
  Ni  Ni2  1  0.499  0.015  0.995  1.0
  O  O3  1  0.298  0.250  0.484  1.0
  O  O4  1  0.214  0.296  0.966  1.0
  O  O5  1  0.795  0.687  0.084  1.0
  O  O6  1  0.215  0.777  0.960  1.0
  O  O7  1  0.776  0.227  0.034  1.0
  O  O8  1  0.715  0.744  0.524  1.0
[/CIF]
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