The material structure described by Ba(BO2)5 crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 10-coordinate geometry to one O(10), one O(4), one O(6), one O(8), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. There are five inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(7), and one O(9) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(6) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(2), one O(6), and one O(8) atom. In the fourth B site, B(4) is bonded to one O(1), one O(3), one O(4), and one O(8) atom to form corner-sharing BO4 tetrahedra. In the fifth B site, B(5) is bonded to one O(2), one O(3), one O(5), and one O(7) atom to form corner-sharing BO4 tetrahedra. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one B(1) and one B(4) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1), one B(3), and one B(5) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to two equivalent Ba(1), one B(4), and one B(5) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one B(2), and one B(4) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1), one B(2), and one B(5) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one B(2), and one B(3) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one B(1) and one B(5) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one B(3), and one B(4) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one B(1) and one O(10) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Ba(1) and one O(9) atom. is represented by the CIF file [CIF]
data_Ba(BO2)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.840
_cell_length_b   6.895
_cell_length_c   10.159
_cell_angle_alpha   93.788
_cell_angle_beta   92.218
_cell_angle_gamma   119.464
_symmetry_Int_Tables_number   1
_cell_volume   414.854
_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  0.647  0.312  0.875  1.0
  Ba  Ba1  1  0.353  0.688  0.125  1.0
  B  B2  1  0.794  0.589  0.405  1.0
  B  B3  1  0.206  0.411  0.595  1.0
  B  B4  1  0.065  0.819  0.833  1.0
  B  B5  1  0.935  0.181  0.167  1.0
  B  B6  1  0.749  0.891  0.843  1.0
  B  B7  1  0.251  0.109  0.157  1.0
  B  B8  1  0.126  0.200  0.788  1.0
  B  B9  1  0.874  0.800  0.212  1.0
  B  B10  1  0.686  0.376  0.192  1.0
  B  B11  1  0.314  0.624  0.808  1.0
  O  O12  1  0.113  0.211  0.644  1.0
  O  O13  1  0.887  0.789  0.356  1.0
  O  O14  1  0.529  0.824  0.868  1.0
  O  O15  1  0.471  0.176  0.132  1.0
  O  O16  1  0.713  0.581  0.141  1.0
  O  O17  1  0.287  0.419  0.859  1.0
  O  O18  1  0.206  0.037  0.816  1.0
  O  O19  1  0.794  0.963  0.184  1.0
  O  O20  1  0.875  0.339  0.144  1.0
  O  O21  1  0.125  0.661  0.856  1.0
  O  O22  1  0.832  0.743  0.840  1.0
  O  O23  1  0.168  0.257  0.160  1.0
  O  O24  1  0.692  0.385  0.336  1.0
  O  O25  1  0.308  0.615  0.664  1.0
  O  O26  1  0.894  0.113  0.833  1.0
  O  O27  1  0.106  0.887  0.167  1.0
  O  O28  1  0.806  0.604  0.550  1.0
  O  O29  1  0.194  0.396  0.450  1.0
  O  O30  1  0.707  0.401  0.597  1.0
  O  O31  1  0.293  0.599  0.403  1.0
[/CIF]
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The material structure described by Ba(BO2)5 crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 10-coordinate geometry to one O(10), one O(4), one O(6), one O(8), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. There are five inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(7), and one O(9) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(6) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(2), one O(6), and one O(8) atom. In the fourth B site, B(4) is bonded to one O(1), one O(3), one O(4), and one O(8) atom to form corner-sharing BO4 tetrahedra. In the fifth B site, B(5) is bonded to one O(2), one O(3), one O(5), and one O(7) atom to form corner-sharing BO4 tetrahedra. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one B(1) and one B(4) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1), one B(3), and one B(5) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to two equivalent Ba(1), one B(4), and one B(5) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one B(2), and one B(4) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1), one B(2), and one B(5) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one B(2), and one B(3) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one B(1) and one B(5) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one B(3), and one B(4) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one B(1) and one O(10) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Ba(1) and one O(9) atom. is represented by the CIF file [CIF]
data_Ba(BO2)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.840
_cell_length_b   6.895
_cell_length_c   10.159
_cell_angle_alpha   93.788
_cell_angle_beta   92.218
_cell_angle_gamma   119.464
_symmetry_Int_Tables_number   1
_cell_volume   414.854
_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  0.647  0.312  0.875  1.0
  Ba  Ba1  1  0.353  0.688  0.125  1.0
  B  B2  1  0.794  0.589  0.405  1.0
  B  B3  1  0.206  0.411  0.595  1.0
  B  B4  1  0.065  0.819  0.833  1.0
  B  B5  1  0.935  0.181  0.167  1.0
  B  B6  1  0.749  0.891  0.843  1.0
  B  B7  1  0.251  0.109  0.157  1.0
  B  B8  1  0.126  0.200  0.788  1.0
  B  B9  1  0.874  0.800  0.212  1.0
  B  B10  1  0.686  0.376  0.192  1.0
  B  B11  1  0.314  0.624  0.808  1.0
  O  O12  1  0.113  0.211  0.644  1.0
  O  O13  1  0.887  0.789  0.356  1.0
  O  O14  1  0.529  0.824  0.868  1.0
  O  O15  1  0.471  0.176  0.132  1.0
  O  O16  1  0.713  0.581  0.141  1.0
  O  O17  1  0.287  0.419  0.859  1.0
  O  O18  1  0.206  0.037  0.816  1.0
  O  O19  1  0.794  0.963  0.184  1.0
  O  O20  1  0.875  0.339  0.144  1.0
  O  O21  1  0.125  0.661  0.856  1.0
  O  O22  1  0.832  0.743  0.840  1.0
  O  O23  1  0.168  0.257  0.160  1.0
  O  O24  1  0.692  0.385  0.336  1.0
  O  O25  1  0.308  0.615  0.664  1.0
  O  O26  1  0.894  0.113  0.833  1.0
  O  O27  1  0.106  0.887  0.167  1.0
  O  O28  1  0.806  0.604  0.550  1.0
  O  O29  1  0.194  0.396  0.450  1.0
  O  O30  1  0.707  0.401  0.597  1.0
  O  O31  1  0.293  0.599  0.403  1.0
[/CIF]
.