The material described by TbSc3(BO3)4 is Calcite-derived structured and crystallizes in the triclinic P-1 space group. Tb(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form TbO6 octahedra that share corners with two equivalent Sc(2)O6 octahedra and corners with four equivalent Sc(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles range from 55-57°. In the second Sc site, Sc(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form ScO6 octahedra that share corners with two equivalent Tb(1)O6 octahedra and corners with four equivalent Sc(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-57°. In the third Sc site, Sc(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form ScO6 octahedra that share corners with two equivalent Sc(1)O6 octahedra and corners with four equivalent Tb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. 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(4), and one O(5) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Tb(1), one Sc(2), and one B(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Sc(1), one Sc(3), and one B(2) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Sc(1), one Sc(2), and one B(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Tb(1), one Sc(3), and one B(1) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Sc(1), one Sc(2), and one B(1) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Tb(1), one Sc(3), and one B(2) atom. is represented by the CIF file [CIF]
data_TbSc3(BO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.853
_cell_length_b   5.971
_cell_length_c   7.706
_cell_angle_alpha   105.298
_cell_angle_beta   90.103
_cell_angle_gamma   89.992
_symmetry_Int_Tables_number   1
_cell_volume   215.384
_cell_formula_units_Z   1
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  0.000  0.000  0.000  1.0
  Sc  Sc1  1  0.500  0.500  0.500  1.0
  Sc  Sc2  1  0.000  0.000  0.500  1.0
  Sc  Sc3  1  0.500  0.500  0.000  1.0
  B  B4  1  0.502  0.004  0.741  1.0
  B  B5  1  0.997  0.508  0.253  1.0
  B  B6  1  0.498  0.996  0.259  1.0
  B  B7  1  0.003  0.492  0.747  1.0
  O  O8  1  0.787  0.001  0.735  1.0
  O  O9  1  0.284  0.497  0.251  1.0
  O  O10  1  0.856  0.647  0.399  1.0
  O  O11  1  0.375  0.151  0.888  1.0
  O  O12  1  0.349  0.854  0.608  1.0
  O  O13  1  0.849  0.375  0.108  1.0
  O  O14  1  0.213  0.999  0.265  1.0
  O  O15  1  0.716  0.503  0.749  1.0
  O  O16  1  0.144  0.353  0.601  1.0
  O  O17  1  0.625  0.849  0.112  1.0
  O  O18  1  0.651  0.146  0.392  1.0
  O  O19  1  0.151  0.625  0.892  1.0
[/CIF]
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The material described by TbSc3(BO3)4 is Calcite-derived structured and crystallizes in the triclinic P-1 space group. Tb(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form TbO6 octahedra that share corners with two equivalent Sc(2)O6 octahedra and corners with four equivalent Sc(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles range from 55-57°. In the second Sc site, Sc(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form ScO6 octahedra that share corners with two equivalent Tb(1)O6 octahedra and corners with four equivalent Sc(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-57°. In the third Sc site, Sc(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form ScO6 octahedra that share corners with two equivalent Sc(1)O6 octahedra and corners with four equivalent Tb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. 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(4), and one O(5) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Tb(1), one Sc(2), and one B(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Sc(1), one Sc(3), and one B(2) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Sc(1), one Sc(2), and one B(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Tb(1), one Sc(3), and one B(1) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Sc(1), one Sc(2), and one B(1) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Tb(1), one Sc(3), and one B(2) atom. is represented by the CIF file [CIF]
data_TbSc3(BO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.853
_cell_length_b   5.971
_cell_length_c   7.706
_cell_angle_alpha   105.298
_cell_angle_beta   90.103
_cell_angle_gamma   89.992
_symmetry_Int_Tables_number   1
_cell_volume   215.384
_cell_formula_units_Z   1
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  0.000  0.000  0.000  1.0
  Sc  Sc1  1  0.500  0.500  0.500  1.0
  Sc  Sc2  1  0.000  0.000  0.500  1.0
  Sc  Sc3  1  0.500  0.500  0.000  1.0
  B  B4  1  0.502  0.004  0.741  1.0
  B  B5  1  0.997  0.508  0.253  1.0
  B  B6  1  0.498  0.996  0.259  1.0
  B  B7  1  0.003  0.492  0.747  1.0
  O  O8  1  0.787  0.001  0.735  1.0
  O  O9  1  0.284  0.497  0.251  1.0
  O  O10  1  0.856  0.647  0.399  1.0
  O  O11  1  0.375  0.151  0.888  1.0
  O  O12  1  0.349  0.854  0.608  1.0
  O  O13  1  0.849  0.375  0.108  1.0
  O  O14  1  0.213  0.999  0.265  1.0
  O  O15  1  0.716  0.503  0.749  1.0
  O  O16  1  0.144  0.353  0.601  1.0
  O  O17  1  0.625  0.849  0.112  1.0
  O  O18  1  0.651  0.146  0.392  1.0
  O  O19  1  0.151  0.625  0.892  1.0
[/CIF]
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