The material described by BaBe2(BO3)2 crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(2), one O(3), one O(4), one O(5), one O(6), and one O(9) atom. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(2), one O(3), one O(4), one O(5), one O(6), and one O(9) atom. There are four inequivalent Be sites. In the first Be site, Be(1) is bonded to one O(1), one O(12), one O(2), and one O(7) atom to form edge-sharing BeO4 tetrahedra. In the second Be site, Be(2) is bonded to one O(11), one O(3), one O(5), and one O(8) atom to form edge-sharing BeO4 tetrahedra. In the third Be site, Be(3) is bonded to one O(10), one O(11), one O(8), and one O(9) atom to form edge-sharing BeO4 tetrahedra. In the fourth Be site, Be(4) is bonded to one O(1), one O(4), one O(6), and one O(7) atom to form edge-sharing BeO4 tetrahedra. There are four inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(10), one O(5), and one O(7) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(11), one O(12), and one O(4) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(9) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(2), one O(6), and one O(8) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Be(1), one Be(4), and one B(3) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ba(2), one Be(1), and one B(4) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ba(2), one Be(2), and one B(3) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ba(2), one Be(4), and one B(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ba(2), one Be(2), and one B(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ba(2), one Be(4), and one B(4) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Be(1), one Be(4), and one B(1) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Be(2), one Be(3), and one B(4) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ba(2), one Be(3), and one B(3) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ba(2), one Be(3), and one B(1) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Be(2), one Be(3), and one B(2) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ba(2), one Be(1), and one B(2) 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  0.618  0.634  0.630  1.0
  Ba  Ba1  1  0.384  0.371  0.372  1.0
  Be  Be2  1  0.778  0.787  0.977  1.0
  Be  Be3  1  0.212  0.218  0.042  1.0
  Be  Be4  1  0.030  0.035  0.212  1.0
  Be  Be5  1  0.965  0.971  0.777  1.0
  B  B6  1  0.665  0.085  0.665  1.0
  B  B7  1  0.913  0.343  0.903  1.0
  B  B8  1  0.089  0.667  0.091  1.0
  B  B9  1  0.337  0.908  0.347  1.0
  O  O10  1  0.965  0.784  0.972  1.0
  O  O11  1  0.533  0.901  0.256  1.0
  O  O12  1  0.101  0.477  0.192  1.0
  O  O13  1  0.807  0.259  0.896  1.0
  O  O14  1  0.465  0.101  0.745  1.0
  O  O15  1  0.261  0.818  0.531  1.0
  O  O16  1  0.770  0.975  0.787  1.0
  O  O17  1  0.217  0.036  0.227  1.0
  O  O18  1  0.183  0.746  0.106  1.0
  O  O19  1  0.731  0.199  0.469  1.0
  O  O20  1  0.023  0.219  0.032  1.0
  O  O21  1  0.900  0.529  0.800  1.0
[/CIF]
.
The material described by BaBe2(BO3)2 crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(2), one O(3), one O(4), one O(5), one O(6), and one O(9) atom. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(2), one O(3), one O(4), one O(5), one O(6), and one O(9) atom. There are four inequivalent Be sites. In the first Be site, Be(1) is bonded to one O(1), one O(12), one O(2), and one O(7) atom to form edge-sharing BeO4 tetrahedra. In the second Be site, Be(2) is bonded to one O(11), one O(3), one O(5), and one O(8) atom to form edge-sharing BeO4 tetrahedra. In the third Be site, Be(3) is bonded to one O(10), one O(11), one O(8), and one O(9) atom to form edge-sharing BeO4 tetrahedra. In the fourth Be site, Be(4) is bonded to one O(1), one O(4), one O(6), and one O(7) atom to form edge-sharing BeO4 tetrahedra. There are four inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(10), one O(5), and one O(7) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(11), one O(12), and one O(4) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(9) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(2), one O(6), and one O(8) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Be(1), one Be(4), and one B(3) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ba(2), one Be(1), and one B(4) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ba(2), one Be(2), and one B(3) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ba(2), one Be(4), and one B(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ba(2), one Be(2), and one B(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ba(2), one Be(4), and one B(4) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Be(1), one Be(4), and one B(1) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Be(2), one Be(3), and one B(4) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ba(2), one Be(3), and one B(3) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ba(2), one Be(3), and one B(1) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Be(2), one Be(3), and one B(2) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ba(2), one Be(1), and one B(2) 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  0.618  0.634  0.630  1.0
  Ba  Ba1  1  0.384  0.371  0.372  1.0
  Be  Be2  1  0.778  0.787  0.977  1.0
  Be  Be3  1  0.212  0.218  0.042  1.0
  Be  Be4  1  0.030  0.035  0.212  1.0
  Be  Be5  1  0.965  0.971  0.777  1.0
  B  B6  1  0.665  0.085  0.665  1.0
  B  B7  1  0.913  0.343  0.903  1.0
  B  B8  1  0.089  0.667  0.091  1.0
  B  B9  1  0.337  0.908  0.347  1.0
  O  O10  1  0.965  0.784  0.972  1.0
  O  O11  1  0.533  0.901  0.256  1.0
  O  O12  1  0.101  0.477  0.192  1.0
  O  O13  1  0.807  0.259  0.896  1.0
  O  O14  1  0.465  0.101  0.745  1.0
  O  O15  1  0.261  0.818  0.531  1.0
  O  O16  1  0.770  0.975  0.787  1.0
  O  O17  1  0.217  0.036  0.227  1.0
  O  O18  1  0.183  0.746  0.106  1.0
  O  O19  1  0.731  0.199  0.469  1.0
  O  O20  1  0.023  0.219  0.032  1.0
  O  O21  1  0.900  0.529  0.800  1.0
[/CIF]
.