The structure described by LuCu(BO2)5 crystallizes in the orthorhombic Ibam space group. Lu(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Cu(1) is bonded in an octahedral geometry to two equivalent O(3) and four equivalent O(1) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. In the second B site, B(2) is bonded in a tetrahedral geometry to four equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Lu(1), one B(1), and one B(2) atom. In the second O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and two equivalent B(1) atoms. In the third O site, O(1) is bonded in a 3-coordinate geometry to one Lu(1), one Cu(1), and one B(1) atom. is represented by the CIF card [CIF]
data_LuCu(BO2)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.251
_cell_length_b   8.251
_cell_length_c   8.251
_cell_angle_alpha   135.271
_cell_angle_beta   117.569
_cell_angle_gamma   80.022
_symmetry_Int_Tables_number   1
_cell_volume   339.383
_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
  Lu  Lu0  1  0.250  0.750  0.500  1.0
  Lu  Lu1  1  0.750  0.250  0.500  1.0
  Cu  Cu2  1  0.000  0.500  0.500  1.0
  Cu  Cu3  1  0.500  0.000  0.500  1.0
  B  B4  1  0.093  0.784  0.076  1.0
  B  B5  1  0.250  0.250  0.000  1.0
  B  B6  1  0.750  0.750  0.000  1.0
  B  B7  1  0.293  0.983  0.076  1.0
  B  B8  1  0.907  0.216  0.924  1.0
  B  B9  1  0.707  0.017  0.924  1.0
  B  B10  1  0.593  0.517  0.309  1.0
  B  B11  1  0.207  0.284  0.691  1.0
  B  B12  1  0.407  0.483  0.691  1.0
  B  B13  1  0.793  0.716  0.309  1.0
  O  O14  1  0.458  0.052  0.283  1.0
  O  O15  1  0.269  0.552  0.594  1.0
  O  O16  1  0.958  0.676  0.406  1.0
  O  O17  1  0.769  0.176  0.717  1.0
  O  O18  1  0.231  0.824  0.283  1.0
  O  O19  1  0.542  0.948  0.717  1.0
  O  O20  1  0.731  0.448  0.406  1.0
  O  O21  1  0.042  0.324  0.594  1.0
  O  O22  1  0.908  0.663  0.944  1.0
  O  O23  1  0.719  0.964  0.056  1.0
  O  O24  1  0.408  0.464  0.245  1.0
  O  O25  1  0.219  0.163  0.755  1.0
  O  O26  1  0.372  0.352  0.725  1.0
  O  O27  1  0.628  0.648  0.275  1.0
  O  O28  1  0.872  0.148  0.020  1.0
  O  O29  1  0.128  0.852  0.980  1.0
  O  O30  1  0.592  0.536  0.755  1.0
  O  O31  1  0.781  0.837  0.245  1.0
  O  O32  1  0.092  0.337  0.056  1.0
  O  O33  1  0.281  0.036  0.944  1.0
[/CIF]
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The structure described by LuCu(BO2)5 crystallizes in the orthorhombic Ibam space group. Lu(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Cu(1) is bonded in an octahedral geometry to two equivalent O(3) and four equivalent O(1) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. In the second B site, B(2) is bonded in a tetrahedral geometry to four equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Lu(1), one B(1), and one B(2) atom. In the second O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and two equivalent B(1) atoms. In the third O site, O(1) is bonded in a 3-coordinate geometry to one Lu(1), one Cu(1), and one B(1) atom. is represented by the CIF card [CIF]
data_LuCu(BO2)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.251
_cell_length_b   8.251
_cell_length_c   8.251
_cell_angle_alpha   135.271
_cell_angle_beta   117.569
_cell_angle_gamma   80.022
_symmetry_Int_Tables_number   1
_cell_volume   339.383
_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
  Lu  Lu0  1  0.250  0.750  0.500  1.0
  Lu  Lu1  1  0.750  0.250  0.500  1.0
  Cu  Cu2  1  0.000  0.500  0.500  1.0
  Cu  Cu3  1  0.500  0.000  0.500  1.0
  B  B4  1  0.093  0.784  0.076  1.0
  B  B5  1  0.250  0.250  0.000  1.0
  B  B6  1  0.750  0.750  0.000  1.0
  B  B7  1  0.293  0.983  0.076  1.0
  B  B8  1  0.907  0.216  0.924  1.0
  B  B9  1  0.707  0.017  0.924  1.0
  B  B10  1  0.593  0.517  0.309  1.0
  B  B11  1  0.207  0.284  0.691  1.0
  B  B12  1  0.407  0.483  0.691  1.0
  B  B13  1  0.793  0.716  0.309  1.0
  O  O14  1  0.458  0.052  0.283  1.0
  O  O15  1  0.269  0.552  0.594  1.0
  O  O16  1  0.958  0.676  0.406  1.0
  O  O17  1  0.769  0.176  0.717  1.0
  O  O18  1  0.231  0.824  0.283  1.0
  O  O19  1  0.542  0.948  0.717  1.0
  O  O20  1  0.731  0.448  0.406  1.0
  O  O21  1  0.042  0.324  0.594  1.0
  O  O22  1  0.908  0.663  0.944  1.0
  O  O23  1  0.719  0.964  0.056  1.0
  O  O24  1  0.408  0.464  0.245  1.0
  O  O25  1  0.219  0.163  0.755  1.0
  O  O26  1  0.372  0.352  0.725  1.0
  O  O27  1  0.628  0.648  0.275  1.0
  O  O28  1  0.872  0.148  0.020  1.0
  O  O29  1  0.128  0.852  0.980  1.0
  O  O30  1  0.592  0.536  0.755  1.0
  O  O31  1  0.781  0.837  0.245  1.0
  O  O32  1  0.092  0.337  0.056  1.0
  O  O33  1  0.281  0.036  0.944  1.0
[/CIF]
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