The compound described by BaBe2(BO3)2 crystallizes in the orthorhombic Fddd space group. Ba(1) is bonded in a 8-coordinate geometry to eight equivalent O(2) atoms. Be(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form edge-sharing BeO4 tetrahedra. B(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to two equivalent Be(1) and one B(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1), one Be(1), and one B(1) atom. is represented by the CIF file [CIF]
data_BaBe2(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.815
_cell_length_b   7.273
_cell_length_c   6.747
_cell_angle_alpha   77.817
_cell_angle_beta   53.752
_cell_angle_gamma   48.432
_symmetry_Int_Tables_number   1
_cell_volume   248.941
_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
  Ba  Ba0  1  0.250  0.250  0.250  1.0
  Ba  Ba1  1  0.000  0.000  0.000  1.0
  Be  Be2  1  0.407  0.407  0.593  1.0
  Be  Be3  1  0.843  0.843  0.657  1.0
  Be  Be4  1  0.657  0.657  0.843  1.0
  Be  Be5  1  0.593  0.593  0.407  1.0
  B  B6  1  0.286  0.714  0.286  1.0
  B  B7  1  0.536  0.964  0.536  1.0
  B  B8  1  0.714  0.286  0.714  1.0
  B  B9  1  0.964  0.536  0.964  1.0
  O  O10  1  0.597  0.403  0.597  1.0
  O  O11  1  0.156  0.521  0.888  1.0
  O  O12  1  0.729  0.094  0.816  1.0
  O  O13  1  0.434  0.888  0.521  1.0
  O  O14  1  0.094  0.729  0.362  1.0
  O  O15  1  0.888  0.434  0.156  1.0
  O  O16  1  0.403  0.597  0.403  1.0
  O  O17  1  0.847  0.653  0.847  1.0
  O  O18  1  0.816  0.362  0.729  1.0
  O  O19  1  0.362  0.816  0.094  1.0
  O  O20  1  0.653  0.847  0.653  1.0
  O  O21  1  0.521  0.156  0.434  1.0
[/CIF]
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The compound described by BaBe2(BO3)2 crystallizes in the orthorhombic Fddd space group. Ba(1) is bonded in a 8-coordinate geometry to eight equivalent O(2) atoms. Be(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form edge-sharing BeO4 tetrahedra. B(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to two equivalent Be(1) and one B(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1), one Be(1), and one B(1) atom. is represented by the CIF file [CIF]
data_BaBe2(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.815
_cell_length_b   7.273
_cell_length_c   6.747
_cell_angle_alpha   77.817
_cell_angle_beta   53.752
_cell_angle_gamma   48.432
_symmetry_Int_Tables_number   1
_cell_volume   248.941
_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
  Ba  Ba0  1  0.250  0.250  0.250  1.0
  Ba  Ba1  1  0.000  0.000  0.000  1.0
  Be  Be2  1  0.407  0.407  0.593  1.0
  Be  Be3  1  0.843  0.843  0.657  1.0
  Be  Be4  1  0.657  0.657  0.843  1.0
  Be  Be5  1  0.593  0.593  0.407  1.0
  B  B6  1  0.286  0.714  0.286  1.0
  B  B7  1  0.536  0.964  0.536  1.0
  B  B8  1  0.714  0.286  0.714  1.0
  B  B9  1  0.964  0.536  0.964  1.0
  O  O10  1  0.597  0.403  0.597  1.0
  O  O11  1  0.156  0.521  0.888  1.0
  O  O12  1  0.729  0.094  0.816  1.0
  O  O13  1  0.434  0.888  0.521  1.0
  O  O14  1  0.094  0.729  0.362  1.0
  O  O15  1  0.888  0.434  0.156  1.0
  O  O16  1  0.403  0.597  0.403  1.0
  O  O17  1  0.847  0.653  0.847  1.0
  O  O18  1  0.816  0.362  0.729  1.0
  O  O19  1  0.362  0.816  0.094  1.0
  O  O20  1  0.653  0.847  0.653  1.0
  O  O21  1  0.521  0.156  0.434  1.0
[/CIF]
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