The material described by NaBa(B3O5)3 crystallizes in the trigonal R3c space group. Na(1) is bonded in a 6-coordinate geometry to three equivalent O(3) and three equivalent O(5) atoms. Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(4) atoms. There are three inequivalent B sites. In the first B site, B(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(5) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(5) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Ba(1), one B(1), and one B(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Ba(1), one B(1), and one B(2) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Na(1), one B(1), and one B(3) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ba(1), one B(1), and one B(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Na(1), one B(2), and one B(3) atom. is represented by the CIF file [CIF]
data_BaNa(B3O5)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.649
_cell_length_b   8.649
_cell_length_c   8.649
_cell_angle_alpha   79.804
_cell_angle_beta   79.804
_cell_angle_gamma   79.804
_symmetry_Int_Tables_number   1
_cell_volume   619.675
_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  0.498  0.498  0.498  1.0
  Ba  Ba1  1  0.998  0.998  0.998  1.0
  Na  Na2  1  0.280  0.280  0.280  1.0
  Na  Na3  1  0.780  0.780  0.780  1.0
  B  B4  1  0.161  0.716  0.284  1.0
  B  B5  1  0.716  0.284  0.161  1.0
  B  B6  1  0.284  0.161  0.716  1.0
  B  B7  1  0.784  0.216  0.661  1.0
  B  B8  1  0.873  0.723  0.384  1.0
  B  B9  1  0.723  0.384  0.873  1.0
  B  B10  1  0.384  0.873  0.723  1.0
  B  B11  1  0.884  0.223  0.373  1.0
  B  B12  1  0.223  0.373  0.884  1.0
  B  B13  1  0.373  0.884  0.223  1.0
  B  B14  1  0.058  0.711  0.568  1.0
  B  B15  1  0.711  0.568  0.058  1.0
  B  B16  1  0.568  0.058  0.711  1.0
  B  B17  1  0.068  0.211  0.558  1.0
  B  B18  1  0.211  0.558  0.068  1.0
  B  B19  1  0.558  0.068  0.211  1.0
  B  B20  1  0.216  0.661  0.784  1.0
  B  B21  1  0.661  0.784  0.216  1.0
  O  O22  1  0.362  0.726  0.707  1.0
  O  O23  1  0.207  0.226  0.862  1.0
  O  O24  1  0.862  0.207  0.226  1.0
  O  O25  1  0.226  0.862  0.207  1.0
  O  O26  1  0.492  0.762  0.250  1.0
  O  O27  1  0.707  0.362  0.726  1.0
  O  O28  1  0.762  0.250  0.492  1.0
  O  O29  1  0.262  0.992  0.750  1.0
  O  O30  1  0.750  0.262  0.992  1.0
  O  O31  1  0.992  0.750  0.262  1.0
  O  O32  1  0.734  0.716  0.071  1.0
  O  O33  1  0.071  0.734  0.716  1.0
  O  O34  1  0.716  0.071  0.734  1.0
  O  O35  1  0.216  0.234  0.571  1.0
  O  O36  1  0.571  0.216  0.234  1.0
  O  O37  1  0.234  0.571  0.216  1.0
  O  O38  1  0.183  0.686  0.451  1.0
  O  O39  1  0.686  0.451  0.183  1.0
  O  O40  1  0.451  0.183  0.686  1.0
  O  O41  1  0.951  0.186  0.683  1.0
  O  O42  1  0.186  0.683  0.951  1.0
  O  O43  1  0.683  0.951  0.186  1.0
  O  O44  1  0.903  0.715  0.539  1.0
  O  O45  1  0.715  0.539  0.903  1.0
  O  O46  1  0.539  0.903  0.715  1.0
  O  O47  1  0.039  0.215  0.403  1.0
  O  O48  1  0.215  0.403  0.039  1.0
  O  O49  1  0.403  0.039  0.215  1.0
  O  O50  1  0.250  0.492  0.762  1.0
  O  O51  1  0.726  0.707  0.362  1.0
[/CIF]
.
The material described by NaBa(B3O5)3 crystallizes in the trigonal R3c space group. Na(1) is bonded in a 6-coordinate geometry to three equivalent O(3) and three equivalent O(5) atoms. Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(4) atoms. There are three inequivalent B sites. In the first B site, B(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(5) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(5) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Ba(1), one B(1), and one B(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Ba(1), one B(1), and one B(2) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Na(1), one B(1), and one B(3) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ba(1), one B(1), and one B(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Na(1), one B(2), and one B(3) atom. is represented by the CIF file [CIF]
data_BaNa(B3O5)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.649
_cell_length_b   8.649
_cell_length_c   8.649
_cell_angle_alpha   79.804
_cell_angle_beta   79.804
_cell_angle_gamma   79.804
_symmetry_Int_Tables_number   1
_cell_volume   619.675
_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  0.498  0.498  0.498  1.0
  Ba  Ba1  1  0.998  0.998  0.998  1.0
  Na  Na2  1  0.280  0.280  0.280  1.0
  Na  Na3  1  0.780  0.780  0.780  1.0
  B  B4  1  0.161  0.716  0.284  1.0
  B  B5  1  0.716  0.284  0.161  1.0
  B  B6  1  0.284  0.161  0.716  1.0
  B  B7  1  0.784  0.216  0.661  1.0
  B  B8  1  0.873  0.723  0.384  1.0
  B  B9  1  0.723  0.384  0.873  1.0
  B  B10  1  0.384  0.873  0.723  1.0
  B  B11  1  0.884  0.223  0.373  1.0
  B  B12  1  0.223  0.373  0.884  1.0
  B  B13  1  0.373  0.884  0.223  1.0
  B  B14  1  0.058  0.711  0.568  1.0
  B  B15  1  0.711  0.568  0.058  1.0
  B  B16  1  0.568  0.058  0.711  1.0
  B  B17  1  0.068  0.211  0.558  1.0
  B  B18  1  0.211  0.558  0.068  1.0
  B  B19  1  0.558  0.068  0.211  1.0
  B  B20  1  0.216  0.661  0.784  1.0
  B  B21  1  0.661  0.784  0.216  1.0
  O  O22  1  0.362  0.726  0.707  1.0
  O  O23  1  0.207  0.226  0.862  1.0
  O  O24  1  0.862  0.207  0.226  1.0
  O  O25  1  0.226  0.862  0.207  1.0
  O  O26  1  0.492  0.762  0.250  1.0
  O  O27  1  0.707  0.362  0.726  1.0
  O  O28  1  0.762  0.250  0.492  1.0
  O  O29  1  0.262  0.992  0.750  1.0
  O  O30  1  0.750  0.262  0.992  1.0
  O  O31  1  0.992  0.750  0.262  1.0
  O  O32  1  0.734  0.716  0.071  1.0
  O  O33  1  0.071  0.734  0.716  1.0
  O  O34  1  0.716  0.071  0.734  1.0
  O  O35  1  0.216  0.234  0.571  1.0
  O  O36  1  0.571  0.216  0.234  1.0
  O  O37  1  0.234  0.571  0.216  1.0
  O  O38  1  0.183  0.686  0.451  1.0
  O  O39  1  0.686  0.451  0.183  1.0
  O  O40  1  0.451  0.183  0.686  1.0
  O  O41  1  0.951  0.186  0.683  1.0
  O  O42  1  0.186  0.683  0.951  1.0
  O  O43  1  0.683  0.951  0.186  1.0
  O  O44  1  0.903  0.715  0.539  1.0
  O  O45  1  0.715  0.539  0.903  1.0
  O  O46  1  0.539  0.903  0.715  1.0
  O  O47  1  0.039  0.215  0.403  1.0
  O  O48  1  0.215  0.403  0.039  1.0
  O  O49  1  0.403  0.039  0.215  1.0
  O  O50  1  0.250  0.492  0.762  1.0
  O  O51  1  0.726  0.707  0.362  1.0
[/CIF]
.