The material described by NaBe(BO2)3 crystallizes in the orthorhombic Pna2_1 space group. Na(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), one O(5), and one O(6) atom. Be(1) is bonded to one O(1), one O(5), and two equivalent O(3) atoms to form corner-sharing BeO4 tetrahedra. There are three inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(6) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Na(1), one B(2), and one B(3) atom. In the second O site, O(5) is bonded in a distorted trigonal planar geometry to one Na(1), one Be(1), and one B(3) atom. In the third O site, O(6) 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(1) is bonded in a distorted trigonal planar geometry to one Na(1), one Be(1), and one B(1) atom. In the fifth O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Na(1), one B(1), and one B(2) atom. In the sixth O site, O(3) is bonded in a trigonal planar geometry to two equivalent Be(1) and one B(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaBe(BO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.452
_cell_length_b   9.242
_cell_length_c   12.040
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   495.394
_cell_formula_units_Z   4
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
  Na  Na0  1  0.280  0.176  0.113  1.0
  Na  Na1  1  0.780  0.824  0.887  1.0
  Na  Na2  1  0.780  0.324  0.613  1.0
  Na  Na3  1  0.280  0.676  0.387  1.0
  Be  Be4  1  0.827  0.408  0.042  1.0
  Be  Be5  1  0.327  0.592  0.958  1.0
  Be  Be6  1  0.327  0.092  0.542  1.0
  Be  Be7  1  0.827  0.908  0.458  1.0
  B  B8  1  0.881  0.430  0.254  1.0
  B  B9  1  0.381  0.570  0.746  1.0
  B  B10  1  0.381  0.070  0.754  1.0
  B  B11  1  0.881  0.930  0.246  1.0
  B  B12  1  0.503  0.083  0.336  1.0
  B  B13  1  0.003  0.917  0.664  1.0
  B  B14  1  0.003  0.417  0.836  1.0
  B  B15  1  0.503  0.583  0.164  1.0
  B  B16  1  0.159  0.277  0.395  1.0
  B  B17  1  0.659  0.723  0.605  1.0
  B  B18  1  0.659  0.223  0.895  1.0
  B  B19  1  0.159  0.777  0.105  1.0
  O  O20  1  0.993  0.383  0.158  1.0
  O  O21  1  0.493  0.617  0.842  1.0
  O  O22  1  0.493  0.117  0.658  1.0
  O  O23  1  0.993  0.883  0.342  1.0
  O  O24  1  0.640  0.030  0.241  1.0
  O  O25  1  0.140  0.970  0.759  1.0
  O  O26  1  0.140  0.470  0.741  1.0
  O  O27  1  0.640  0.530  0.259  1.0
  O  O28  1  0.562  0.037  0.441  1.0
  O  O29  1  0.062  0.963  0.559  1.0
  O  O30  1  0.062  0.463  0.941  1.0
  O  O31  1  0.562  0.537  0.059  1.0
  O  O32  1  0.304  0.195  0.312  1.0
  O  O33  1  0.804  0.805  0.688  1.0
  O  O34  1  0.804  0.305  0.812  1.0
  O  O35  1  0.304  0.695  0.188  1.0
  O  O36  1  0.679  0.256  0.003  1.0
  O  O37  1  0.179  0.744  0.997  1.0
  O  O38  1  0.179  0.244  0.503  1.0
  O  O39  1  0.679  0.756  0.497  1.0
  O  O40  1  0.986  0.896  0.139  1.0
  O  O41  1  0.486  0.104  0.861  1.0
  O  O42  1  0.486  0.604  0.639  1.0
  O  O43  1  0.986  0.396  0.361  1.0
[/CIF]
.
The material described by NaBe(BO2)3 crystallizes in the orthorhombic Pna2_1 space group. Na(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), one O(5), and one O(6) atom. Be(1) is bonded to one O(1), one O(5), and two equivalent O(3) atoms to form corner-sharing BeO4 tetrahedra. There are three inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(6) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Na(1), one B(2), and one B(3) atom. In the second O site, O(5) is bonded in a distorted trigonal planar geometry to one Na(1), one Be(1), and one B(3) atom. In the third O site, O(6) 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(1) is bonded in a distorted trigonal planar geometry to one Na(1), one Be(1), and one B(1) atom. In the fifth O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Na(1), one B(1), and one B(2) atom. In the sixth O site, O(3) is bonded in a trigonal planar geometry to two equivalent Be(1) and one B(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaBe(BO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.452
_cell_length_b   9.242
_cell_length_c   12.040
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   495.394
_cell_formula_units_Z   4
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
  Na  Na0  1  0.280  0.176  0.113  1.0
  Na  Na1  1  0.780  0.824  0.887  1.0
  Na  Na2  1  0.780  0.324  0.613  1.0
  Na  Na3  1  0.280  0.676  0.387  1.0
  Be  Be4  1  0.827  0.408  0.042  1.0
  Be  Be5  1  0.327  0.592  0.958  1.0
  Be  Be6  1  0.327  0.092  0.542  1.0
  Be  Be7  1  0.827  0.908  0.458  1.0
  B  B8  1  0.881  0.430  0.254  1.0
  B  B9  1  0.381  0.570  0.746  1.0
  B  B10  1  0.381  0.070  0.754  1.0
  B  B11  1  0.881  0.930  0.246  1.0
  B  B12  1  0.503  0.083  0.336  1.0
  B  B13  1  0.003  0.917  0.664  1.0
  B  B14  1  0.003  0.417  0.836  1.0
  B  B15  1  0.503  0.583  0.164  1.0
  B  B16  1  0.159  0.277  0.395  1.0
  B  B17  1  0.659  0.723  0.605  1.0
  B  B18  1  0.659  0.223  0.895  1.0
  B  B19  1  0.159  0.777  0.105  1.0
  O  O20  1  0.993  0.383  0.158  1.0
  O  O21  1  0.493  0.617  0.842  1.0
  O  O22  1  0.493  0.117  0.658  1.0
  O  O23  1  0.993  0.883  0.342  1.0
  O  O24  1  0.640  0.030  0.241  1.0
  O  O25  1  0.140  0.970  0.759  1.0
  O  O26  1  0.140  0.470  0.741  1.0
  O  O27  1  0.640  0.530  0.259  1.0
  O  O28  1  0.562  0.037  0.441  1.0
  O  O29  1  0.062  0.963  0.559  1.0
  O  O30  1  0.062  0.463  0.941  1.0
  O  O31  1  0.562  0.537  0.059  1.0
  O  O32  1  0.304  0.195  0.312  1.0
  O  O33  1  0.804  0.805  0.688  1.0
  O  O34  1  0.804  0.305  0.812  1.0
  O  O35  1  0.304  0.695  0.188  1.0
  O  O36  1  0.679  0.256  0.003  1.0
  O  O37  1  0.179  0.744  0.997  1.0
  O  O38  1  0.179  0.244  0.503  1.0
  O  O39  1  0.679  0.756  0.497  1.0
  O  O40  1  0.986  0.896  0.139  1.0
  O  O41  1  0.486  0.104  0.861  1.0
  O  O42  1  0.486  0.604  0.639  1.0
  O  O43  1  0.986  0.396  0.361  1.0
[/CIF]
.