The material structure described by YbAl3(BO3)4 crystallizes in the monoclinic C2 space group. Yb(1) is bonded in a 2-coordinate geometry to two equivalent O(2) and two equivalent O(4) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom. In the second Al site, Al(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. There are three inequivalent B sites. In the first B site, B(1) is bonded in a 3-coordinate geometry to one O(3), one O(4), and one O(6) atom. In the second B site, B(2) is bonded in a 3-coordinate geometry to one O(2) and two equivalent O(5) atoms. In the third B site, B(3) is bonded in a 3-coordinate geometry to one O(7) and two equivalent O(1) atoms. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Al(1), one Al(2), and one B(3) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Yb(1), two equivalent Al(1), and one B(2) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one Al(1), one Al(2), and one B(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Yb(1), one Al(2), and one B(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Al(1) and one B(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Al(1) and one B(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to two equivalent Al(1) and one B(3) atom. is represented by the CIF file [CIF]
data_YbAl3(BO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.620
_cell_length_b   7.620
_cell_length_c   5.388
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   270.994
_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
  Yb  Yb0  1  0.000  0.000  0.000  1.0
  Al  Al1  1  0.000  0.557  0.443  1.0
  Al  Al2  1  0.557  0.443  0.000  1.0
  Al  Al3  1  0.443  0.000  0.557  1.0
  B  B4  1  0.500  0.941  0.059  1.0
  B  B5  1  0.941  0.059  0.500  1.0
  B  B6  1  0.059  0.500  0.941  1.0
  B  B7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.648  0.500  0.352  1.0
  O  O9  1  0.091  0.909  0.500  1.0
  O  O10  1  0.500  0.091  0.909  1.0
  O  O11  1  0.909  0.500  0.091  1.0
  O  O12  1  0.226  0.377  0.971  1.0
  O  O13  1  0.971  0.226  0.377  1.0
  O  O14  1  0.377  0.971  0.226  1.0
  O  O15  1  0.029  0.623  0.774  1.0
  O  O16  1  0.774  0.029  0.623  1.0
  O  O17  1  0.623  0.774  0.029  1.0
  O  O18  1  0.352  0.648  0.500  1.0
  O  O19  1  0.500  0.352  0.648  1.0
[/CIF]
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The material structure described by YbAl3(BO3)4 crystallizes in the monoclinic C2 space group. Yb(1) is bonded in a 2-coordinate geometry to two equivalent O(2) and two equivalent O(4) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom. In the second Al site, Al(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. There are three inequivalent B sites. In the first B site, B(1) is bonded in a 3-coordinate geometry to one O(3), one O(4), and one O(6) atom. In the second B site, B(2) is bonded in a 3-coordinate geometry to one O(2) and two equivalent O(5) atoms. In the third B site, B(3) is bonded in a 3-coordinate geometry to one O(7) and two equivalent O(1) atoms. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Al(1), one Al(2), and one B(3) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Yb(1), two equivalent Al(1), and one B(2) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one Al(1), one Al(2), and one B(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Yb(1), one Al(2), and one B(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Al(1) and one B(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Al(1) and one B(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to two equivalent Al(1) and one B(3) atom. is represented by the CIF file [CIF]
data_YbAl3(BO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.620
_cell_length_b   7.620
_cell_length_c   5.388
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   270.994
_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
  Yb  Yb0  1  0.000  0.000  0.000  1.0
  Al  Al1  1  0.000  0.557  0.443  1.0
  Al  Al2  1  0.557  0.443  0.000  1.0
  Al  Al3  1  0.443  0.000  0.557  1.0
  B  B4  1  0.500  0.941  0.059  1.0
  B  B5  1  0.941  0.059  0.500  1.0
  B  B6  1  0.059  0.500  0.941  1.0
  B  B7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.648  0.500  0.352  1.0
  O  O9  1  0.091  0.909  0.500  1.0
  O  O10  1  0.500  0.091  0.909  1.0
  O  O11  1  0.909  0.500  0.091  1.0
  O  O12  1  0.226  0.377  0.971  1.0
  O  O13  1  0.971  0.226  0.377  1.0
  O  O14  1  0.377  0.971  0.226  1.0
  O  O15  1  0.029  0.623  0.774  1.0
  O  O16  1  0.774  0.029  0.623  1.0
  O  O17  1  0.623  0.774  0.029  1.0
  O  O18  1  0.352  0.648  0.500  1.0
  O  O19  1  0.500  0.352  0.648  1.0
[/CIF]
.