The material described by TbCu(BO2)5 crystallizes in the orthorhombic Ibam space group. Tb(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(3) atoms. Cu(1) is bonded in an octahedral geometry to two equivalent O(2) and four equivalent O(3) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a tetrahedral geometry to four equivalent O(1) atoms. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(3) is bonded in a 3-coordinate geometry to one Tb(1), one Cu(1), and one B(2) atom. In the second O site, O(1) is bonded in a 2-coordinate geometry to one Tb(1), one B(1), and one B(2) atom. In the third O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and two equivalent B(2) atoms. is represented by the CIF card [CIF]
data_TbCu(BO2)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.326
_cell_length_b   8.326
_cell_length_c   8.326
_cell_angle_alpha   134.830
_cell_angle_beta   118.251
_cell_angle_gamma   79.727
_symmetry_Int_Tables_number   1
_cell_volume   349.234
_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
  Tb  Tb0  1  0.250  0.750  0.500  1.0
  Tb  Tb1  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  0.250  0.250  0.000  1.0
  B  B5  1  0.750  0.750  0.000  1.0
  B  B6  1  0.288  0.984  0.075  1.0
  B  B7  1  0.909  0.213  0.925  1.0
  B  B8  1  0.212  0.287  0.696  1.0
  B  B9  1  0.591  0.516  0.304  1.0
  B  B10  1  0.712  0.016  0.925  1.0
  B  B11  1  0.091  0.787  0.075  1.0
  B  B12  1  0.788  0.713  0.304  1.0
  B  B13  1  0.409  0.484  0.696  1.0
  O  O14  1  0.721  0.962  0.053  1.0
  O  O15  1  0.221  0.168  0.759  1.0
  O  O16  1  0.377  0.351  0.729  1.0
  O  O17  1  0.623  0.649  0.271  1.0
  O  O18  1  0.408  0.462  0.241  1.0
  O  O19  1  0.123  0.851  0.974  1.0
  O  O20  1  0.592  0.538  0.759  1.0
  O  O21  1  0.779  0.832  0.241  1.0
  O  O22  1  0.092  0.332  0.053  1.0
  O  O23  1  0.279  0.038  0.947  1.0
  O  O24  1  0.269  0.552  0.600  1.0
  O  O25  1  0.952  0.669  0.400  1.0
  O  O26  1  0.769  0.169  0.717  1.0
  O  O27  1  0.452  0.052  0.283  1.0
  O  O28  1  0.048  0.331  0.600  1.0
  O  O29  1  0.731  0.448  0.400  1.0
  O  O30  1  0.548  0.948  0.717  1.0
  O  O31  1  0.231  0.831  0.283  1.0
  O  O32  1  0.877  0.149  0.026  1.0
  O  O33  1  0.908  0.668  0.947  1.0
[/CIF]
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The material described by TbCu(BO2)5 crystallizes in the orthorhombic Ibam space group. Tb(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(3) atoms. Cu(1) is bonded in an octahedral geometry to two equivalent O(2) and four equivalent O(3) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a tetrahedral geometry to four equivalent O(1) atoms. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(3) is bonded in a 3-coordinate geometry to one Tb(1), one Cu(1), and one B(2) atom. In the second O site, O(1) is bonded in a 2-coordinate geometry to one Tb(1), one B(1), and one B(2) atom. In the third O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and two equivalent B(2) atoms. is represented by the CIF card [CIF]
data_TbCu(BO2)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.326
_cell_length_b   8.326
_cell_length_c   8.326
_cell_angle_alpha   134.830
_cell_angle_beta   118.251
_cell_angle_gamma   79.727
_symmetry_Int_Tables_number   1
_cell_volume   349.234
_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
  Tb  Tb0  1  0.250  0.750  0.500  1.0
  Tb  Tb1  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  0.250  0.250  0.000  1.0
  B  B5  1  0.750  0.750  0.000  1.0
  B  B6  1  0.288  0.984  0.075  1.0
  B  B7  1  0.909  0.213  0.925  1.0
  B  B8  1  0.212  0.287  0.696  1.0
  B  B9  1  0.591  0.516  0.304  1.0
  B  B10  1  0.712  0.016  0.925  1.0
  B  B11  1  0.091  0.787  0.075  1.0
  B  B12  1  0.788  0.713  0.304  1.0
  B  B13  1  0.409  0.484  0.696  1.0
  O  O14  1  0.721  0.962  0.053  1.0
  O  O15  1  0.221  0.168  0.759  1.0
  O  O16  1  0.377  0.351  0.729  1.0
  O  O17  1  0.623  0.649  0.271  1.0
  O  O18  1  0.408  0.462  0.241  1.0
  O  O19  1  0.123  0.851  0.974  1.0
  O  O20  1  0.592  0.538  0.759  1.0
  O  O21  1  0.779  0.832  0.241  1.0
  O  O22  1  0.092  0.332  0.053  1.0
  O  O23  1  0.279  0.038  0.947  1.0
  O  O24  1  0.269  0.552  0.600  1.0
  O  O25  1  0.952  0.669  0.400  1.0
  O  O26  1  0.769  0.169  0.717  1.0
  O  O27  1  0.452  0.052  0.283  1.0
  O  O28  1  0.048  0.331  0.600  1.0
  O  O29  1  0.731  0.448  0.400  1.0
  O  O30  1  0.548  0.948  0.717  1.0
  O  O31  1  0.231  0.831  0.283  1.0
  O  O32  1  0.877  0.149  0.026  1.0
  O  O33  1  0.908  0.668  0.947  1.0
[/CIF]
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