The structure described by Lu2BaCuO5 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 11-coordinate geometry to three equivalent O(3), four equivalent O(1), and four equivalent O(2) atoms. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded in a 7-coordinate geometry to one O(3), two equivalent O(1), and four equivalent O(2) atoms. In the second Lu site, Lu(2) is bonded to one O(3), two equivalent O(2), and four equivalent O(1) atoms to form distorted LuO7 pentagonal bipyramids that share corners with five equivalent Cu(1)O5 trigonal bipyramids, edges with two equivalent Lu(2)O7 pentagonal bipyramids, and  an edgeedge with one Cu(1)O5 trigonal bipyramid. Cu(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted CuO5 trigonal bipyramids that share corners with five equivalent Lu(2)O7 pentagonal bipyramids and  an edgeedge with one Lu(2)O7 pentagonal bipyramid. There are three inequivalent O sites. In the first O site, O(3) is bonded to three equivalent Ba(1), one Lu(1), one Lu(2), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing OBa3Lu2Cu octahedra. The corner-sharing octahedral tilt angles are 6°. In the second O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Lu(1), two equivalent Lu(2), and one Cu(1) atom. In the third O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), one Lu(2), two equivalent Lu(1), and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaLu2CuO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.620
_cell_length_b   7.093
_cell_length_c   12.057
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   480.628
_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
  Ba  Ba0  1  0.250  0.929  0.904  1.0
  Ba  Ba1  1  0.750  0.071  0.096  1.0
  Ba  Ba2  1  0.750  0.429  0.596  1.0
  Ba  Ba3  1  0.250  0.571  0.404  1.0
  Lu  Lu4  1  0.250  0.115  0.287  1.0
  Lu  Lu5  1  0.750  0.885  0.713  1.0
  Lu  Lu6  1  0.750  0.615  0.213  1.0
  Lu  Lu7  1  0.250  0.385  0.787  1.0
  Lu  Lu8  1  0.250  0.398  0.074  1.0
  Lu  Lu9  1  0.750  0.602  0.926  1.0
  Lu  Lu10  1  0.750  0.898  0.426  1.0
  Lu  Lu11  1  0.250  0.102  0.574  1.0
  Cu  Cu12  1  0.250  0.717  0.661  1.0
  Cu  Cu13  1  0.750  0.283  0.339  1.0
  Cu  Cu14  1  0.750  0.217  0.839  1.0
  Cu  Cu15  1  0.250  0.783  0.161  1.0
  O  O16  1  0.998  0.158  0.432  1.0
  O  O17  1  0.498  0.842  0.568  1.0
  O  O18  1  0.002  0.658  0.068  1.0
  O  O19  1  0.502  0.342  0.932  1.0
  O  O20  1  0.002  0.842  0.568  1.0
  O  O21  1  0.502  0.158  0.432  1.0
  O  O22  1  0.998  0.342  0.932  1.0
  O  O23  1  0.498  0.658  0.068  1.0
  O  O24  1  0.501  0.360  0.228  1.0
  O  O25  1  0.001  0.640  0.772  1.0
  O  O26  1  0.499  0.860  0.272  1.0
  O  O27  1  0.999  0.140  0.728  1.0
  O  O28  1  0.499  0.640  0.772  1.0
  O  O29  1  0.999  0.360  0.228  1.0
  O  O30  1  0.501  0.140  0.728  1.0
  O  O31  1  0.001  0.860  0.272  1.0
  O  O32  1  0.250  0.090  0.102  1.0
  O  O33  1  0.750  0.910  0.898  1.0
  O  O34  1  0.750  0.590  0.398  1.0
  O  O35  1  0.250  0.410  0.602  1.0
[/CIF]
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The structure described by Lu2BaCuO5 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 11-coordinate geometry to three equivalent O(3), four equivalent O(1), and four equivalent O(2) atoms. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded in a 7-coordinate geometry to one O(3), two equivalent O(1), and four equivalent O(2) atoms. In the second Lu site, Lu(2) is bonded to one O(3), two equivalent O(2), and four equivalent O(1) atoms to form distorted LuO7 pentagonal bipyramids that share corners with five equivalent Cu(1)O5 trigonal bipyramids, edges with two equivalent Lu(2)O7 pentagonal bipyramids, and  an edgeedge with one Cu(1)O5 trigonal bipyramid. Cu(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted CuO5 trigonal bipyramids that share corners with five equivalent Lu(2)O7 pentagonal bipyramids and  an edgeedge with one Lu(2)O7 pentagonal bipyramid. There are three inequivalent O sites. In the first O site, O(3) is bonded to three equivalent Ba(1), one Lu(1), one Lu(2), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing OBa3Lu2Cu octahedra. The corner-sharing octahedral tilt angles are 6°. In the second O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Lu(1), two equivalent Lu(2), and one Cu(1) atom. In the third O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), one Lu(2), two equivalent Lu(1), and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaLu2CuO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.620
_cell_length_b   7.093
_cell_length_c   12.057
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   480.628
_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
  Ba  Ba0  1  0.250  0.929  0.904  1.0
  Ba  Ba1  1  0.750  0.071  0.096  1.0
  Ba  Ba2  1  0.750  0.429  0.596  1.0
  Ba  Ba3  1  0.250  0.571  0.404  1.0
  Lu  Lu4  1  0.250  0.115  0.287  1.0
  Lu  Lu5  1  0.750  0.885  0.713  1.0
  Lu  Lu6  1  0.750  0.615  0.213  1.0
  Lu  Lu7  1  0.250  0.385  0.787  1.0
  Lu  Lu8  1  0.250  0.398  0.074  1.0
  Lu  Lu9  1  0.750  0.602  0.926  1.0
  Lu  Lu10  1  0.750  0.898  0.426  1.0
  Lu  Lu11  1  0.250  0.102  0.574  1.0
  Cu  Cu12  1  0.250  0.717  0.661  1.0
  Cu  Cu13  1  0.750  0.283  0.339  1.0
  Cu  Cu14  1  0.750  0.217  0.839  1.0
  Cu  Cu15  1  0.250  0.783  0.161  1.0
  O  O16  1  0.998  0.158  0.432  1.0
  O  O17  1  0.498  0.842  0.568  1.0
  O  O18  1  0.002  0.658  0.068  1.0
  O  O19  1  0.502  0.342  0.932  1.0
  O  O20  1  0.002  0.842  0.568  1.0
  O  O21  1  0.502  0.158  0.432  1.0
  O  O22  1  0.998  0.342  0.932  1.0
  O  O23  1  0.498  0.658  0.068  1.0
  O  O24  1  0.501  0.360  0.228  1.0
  O  O25  1  0.001  0.640  0.772  1.0
  O  O26  1  0.499  0.860  0.272  1.0
  O  O27  1  0.999  0.140  0.728  1.0
  O  O28  1  0.499  0.640  0.772  1.0
  O  O29  1  0.999  0.360  0.228  1.0
  O  O30  1  0.501  0.140  0.728  1.0
  O  O31  1  0.001  0.860  0.272  1.0
  O  O32  1  0.250  0.090  0.102  1.0
  O  O33  1  0.750  0.910  0.898  1.0
  O  O34  1  0.750  0.590  0.398  1.0
  O  O35  1  0.250  0.410  0.602  1.0
[/CIF]
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