The material structure described by LuCoO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Lu(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 36-37°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Lu(1) and two equivalent Co(1) atoms. In the second O site, O(2) is bonded to two equivalent Lu(1) and two equivalent Co(1) atoms to form distorted corner-sharing OLu2Co2 trigonal pyramids. is represented by the CIF card [CIF]
data_LuCoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.067
_cell_length_b   5.450
_cell_length_c   7.306
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   201.768
_cell_formula_units_Z   4
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
  Lu  Lu0  1  0.024  0.580  0.250  1.0
  Lu  Lu1  1  0.476  0.080  0.250  1.0
  Lu  Lu2  1  0.976  0.420  0.750  1.0
  Lu  Lu3  1  0.524  0.920  0.750  1.0
  Co  Co4  1  0.500  0.500  0.500  1.0
  Co  Co5  1  0.500  0.500  0.000  1.0
  Co  Co6  1  0.000  0.000  0.000  1.0
  Co  Co7  1  0.000  0.000  0.500  1.0
  O  O8  1  0.813  0.695  0.556  1.0
  O  O9  1  0.385  0.537  0.750  1.0
  O  O10  1  0.313  0.805  0.056  1.0
  O  O11  1  0.813  0.695  0.944  1.0
  O  O12  1  0.313  0.805  0.444  1.0
  O  O13  1  0.615  0.463  0.250  1.0
  O  O14  1  0.187  0.305  0.056  1.0
  O  O15  1  0.687  0.195  0.556  1.0
  O  O16  1  0.187  0.305  0.444  1.0
  O  O17  1  0.115  0.037  0.750  1.0
  O  O18  1  0.885  0.963  0.250  1.0
  O  O19  1  0.687  0.195  0.944  1.0
[/CIF]
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The material structure described by LuCoO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Lu(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 36-37°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Lu(1) and two equivalent Co(1) atoms. In the second O site, O(2) is bonded to two equivalent Lu(1) and two equivalent Co(1) atoms to form distorted corner-sharing OLu2Co2 trigonal pyramids. is represented by the CIF card [CIF]
data_LuCoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.067
_cell_length_b   5.450
_cell_length_c   7.306
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   201.768
_cell_formula_units_Z   4
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
  Lu  Lu0  1  0.024  0.580  0.250  1.0
  Lu  Lu1  1  0.476  0.080  0.250  1.0
  Lu  Lu2  1  0.976  0.420  0.750  1.0
  Lu  Lu3  1  0.524  0.920  0.750  1.0
  Co  Co4  1  0.500  0.500  0.500  1.0
  Co  Co5  1  0.500  0.500  0.000  1.0
  Co  Co6  1  0.000  0.000  0.000  1.0
  Co  Co7  1  0.000  0.000  0.500  1.0
  O  O8  1  0.813  0.695  0.556  1.0
  O  O9  1  0.385  0.537  0.750  1.0
  O  O10  1  0.313  0.805  0.056  1.0
  O  O11  1  0.813  0.695  0.944  1.0
  O  O12  1  0.313  0.805  0.444  1.0
  O  O13  1  0.615  0.463  0.250  1.0
  O  O14  1  0.187  0.305  0.056  1.0
  O  O15  1  0.687  0.195  0.556  1.0
  O  O16  1  0.187  0.305  0.444  1.0
  O  O17  1  0.115  0.037  0.750  1.0
  O  O18  1  0.885  0.963  0.250  1.0
  O  O19  1  0.687  0.195  0.944  1.0
[/CIF]
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