The compound described by Ba(BO2)5 crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 11-coordinate geometry to one O(10), one O(5), one O(7), one O(8), one O(9), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. There are five inequivalent B sites. In the first B site, B(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing BO4 tetrahedra. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(5), and one O(8) atom. In the third B site, B(3) is bonded to one O(1), one O(6), one O(7), and one O(8) atom to form corner-sharing BO4 tetrahedra. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(3), one O(5), and one O(7) atom. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(4), one O(6), and one O(9) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to two equivalent Ba(1), one B(1), and one B(3) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1), one B(1), and one B(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1), one B(1), and one B(4) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one B(1) and one B(5) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one B(2), and one B(4) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one B(3), one B(5), and one O(10) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one B(3), and one B(4) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one B(2), and one B(3) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Ba(1), one B(5), and one O(10) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Ba(1), one O(6), and one O(9) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba(BO2)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.888
_cell_length_b   6.928
_cell_length_c   9.653
_cell_angle_alpha   100.804
_cell_angle_beta   87.478
_cell_angle_gamma   119.318
_symmetry_Int_Tables_number   1
_cell_volume   393.889
_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  0.815  0.101  0.352  1.0
  Ba  Ba1  1  0.185  0.899  0.648  1.0
  B  B2  1  0.872  0.249  0.704  1.0
  B  B3  1  0.128  0.751  0.296  1.0
  B  B4  1  0.293  0.491  0.658  1.0
  B  B5  1  0.707  0.509  0.342  1.0
  B  B6  1  0.323  0.175  0.297  1.0
  B  B7  1  0.677  0.825  0.703  1.0
  B  B8  1  0.612  0.430  0.677  1.0
  B  B9  1  0.388  0.570  0.323  1.0
  B  B10  1  0.816  0.128  0.931  1.0
  B  B11  1  0.184  0.872  0.069  1.0
  O  O12  1  0.173  0.983  0.361  1.0
  O  O13  1  0.827  0.017  0.639  1.0
  O  O14  1  0.070  0.417  0.640  1.0
  O  O15  1  0.930  0.583  0.360  1.0
  O  O16  1  0.670  0.265  0.666  1.0
  O  O17  1  0.330  0.735  0.334  1.0
  O  O18  1  0.911  0.299  0.857  1.0
  O  O19  1  0.089  0.701  0.143  1.0
  O  O20  1  0.379  0.352  0.677  1.0
  O  O21  1  0.621  0.648  0.323  1.0
  O  O22  1  0.321  0.091  0.143  1.0
  O  O23  1  0.679  0.909  0.857  1.0
  O  O24  1  0.247  0.346  0.320  1.0
  O  O25  1  0.753  0.654  0.680  1.0
  O  O26  1  0.559  0.289  0.352  1.0
  O  O27  1  0.441  0.711  0.648  1.0
  O  O28  1  0.845  0.154  0.074  1.0
  O  O29  1  0.155  0.846  0.926  1.0
  O  O30  1  0.306  0.197  0.959  1.0
  O  O31  1  0.694  0.803  0.041  1.0
[/CIF]
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The compound described by Ba(BO2)5 crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 11-coordinate geometry to one O(10), one O(5), one O(7), one O(8), one O(9), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. There are five inequivalent B sites. In the first B site, B(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing BO4 tetrahedra. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(5), and one O(8) atom. In the third B site, B(3) is bonded to one O(1), one O(6), one O(7), and one O(8) atom to form corner-sharing BO4 tetrahedra. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(3), one O(5), and one O(7) atom. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(4), one O(6), and one O(9) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to two equivalent Ba(1), one B(1), and one B(3) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1), one B(1), and one B(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1), one B(1), and one B(4) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one B(1) and one B(5) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one B(2), and one B(4) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one B(3), one B(5), and one O(10) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one B(3), and one B(4) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one B(2), and one B(3) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Ba(1), one B(5), and one O(10) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Ba(1), one O(6), and one O(9) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba(BO2)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.888
_cell_length_b   6.928
_cell_length_c   9.653
_cell_angle_alpha   100.804
_cell_angle_beta   87.478
_cell_angle_gamma   119.318
_symmetry_Int_Tables_number   1
_cell_volume   393.889
_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  0.815  0.101  0.352  1.0
  Ba  Ba1  1  0.185  0.899  0.648  1.0
  B  B2  1  0.872  0.249  0.704  1.0
  B  B3  1  0.128  0.751  0.296  1.0
  B  B4  1  0.293  0.491  0.658  1.0
  B  B5  1  0.707  0.509  0.342  1.0
  B  B6  1  0.323  0.175  0.297  1.0
  B  B7  1  0.677  0.825  0.703  1.0
  B  B8  1  0.612  0.430  0.677  1.0
  B  B9  1  0.388  0.570  0.323  1.0
  B  B10  1  0.816  0.128  0.931  1.0
  B  B11  1  0.184  0.872  0.069  1.0
  O  O12  1  0.173  0.983  0.361  1.0
  O  O13  1  0.827  0.017  0.639  1.0
  O  O14  1  0.070  0.417  0.640  1.0
  O  O15  1  0.930  0.583  0.360  1.0
  O  O16  1  0.670  0.265  0.666  1.0
  O  O17  1  0.330  0.735  0.334  1.0
  O  O18  1  0.911  0.299  0.857  1.0
  O  O19  1  0.089  0.701  0.143  1.0
  O  O20  1  0.379  0.352  0.677  1.0
  O  O21  1  0.621  0.648  0.323  1.0
  O  O22  1  0.321  0.091  0.143  1.0
  O  O23  1  0.679  0.909  0.857  1.0
  O  O24  1  0.247  0.346  0.320  1.0
  O  O25  1  0.753  0.654  0.680  1.0
  O  O26  1  0.559  0.289  0.352  1.0
  O  O27  1  0.441  0.711  0.648  1.0
  O  O28  1  0.845  0.154  0.074  1.0
  O  O29  1  0.155  0.846  0.926  1.0
  O  O30  1  0.306  0.197  0.959  1.0
  O  O31  1  0.694  0.803  0.041  1.0
[/CIF]
.