The material structure described by BaLu2O4 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Cmcm space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. Lu(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedral tilt angles range from 0-40°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1) and four equivalent Lu(1) atoms to form a mixture of distorted edge and corner-sharing OBa2Lu4 octahedra. The corner-sharing octahedral tilt angles are 47°. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Lu(1) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ba(1) and three equivalent Lu(1) atoms. is represented by the CIF file [CIF]
data_BaLu2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.817
_cell_length_b   5.817
_cell_length_c   11.317
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   146.201
_symmetry_Int_Tables_number   1
_cell_volume   213.040
_cell_formula_units_Z   2
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
  Ba  Ba0  1  0.890  0.110  0.250  1.0
  Ba  Ba1  1  0.110  0.890  0.750  1.0
  Lu  Lu2  1  0.636  0.364  0.430  1.0
  Lu  Lu3  1  0.636  0.364  0.070  1.0
  Lu  Lu4  1  0.364  0.636  0.570  1.0
  Lu  Lu5  1  0.364  0.636  0.930  1.0
  O  O6  1  0.000  0.000  0.000  1.0
  O  O7  1  0.000  0.000  0.500  1.0
  O  O8  1  0.569  0.431  0.250  1.0
  O  O9  1  0.740  0.260  0.600  1.0
  O  O10  1  0.740  0.260  0.900  1.0
  O  O11  1  0.431  0.569  0.750  1.0
  O  O12  1  0.260  0.740  0.400  1.0
  O  O13  1  0.260  0.740  0.100  1.0
[/CIF]
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The material structure described by BaLu2O4 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Cmcm space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. Lu(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedral tilt angles range from 0-40°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1) and four equivalent Lu(1) atoms to form a mixture of distorted edge and corner-sharing OBa2Lu4 octahedra. The corner-sharing octahedral tilt angles are 47°. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Lu(1) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ba(1) and three equivalent Lu(1) atoms. is represented by the CIF file [CIF]
data_BaLu2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.817
_cell_length_b   5.817
_cell_length_c   11.317
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   146.201
_symmetry_Int_Tables_number   1
_cell_volume   213.040
_cell_formula_units_Z   2
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
  Ba  Ba0  1  0.890  0.110  0.250  1.0
  Ba  Ba1  1  0.110  0.890  0.750  1.0
  Lu  Lu2  1  0.636  0.364  0.430  1.0
  Lu  Lu3  1  0.636  0.364  0.070  1.0
  Lu  Lu4  1  0.364  0.636  0.570  1.0
  Lu  Lu5  1  0.364  0.636  0.930  1.0
  O  O6  1  0.000  0.000  0.000  1.0
  O  O7  1  0.000  0.000  0.500  1.0
  O  O8  1  0.569  0.431  0.250  1.0
  O  O9  1  0.740  0.260  0.600  1.0
  O  O10  1  0.740  0.260  0.900  1.0
  O  O11  1  0.431  0.569  0.750  1.0
  O  O12  1  0.260  0.740  0.400  1.0
  O  O13  1  0.260  0.740  0.100  1.0
[/CIF]
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