The crystal structure described by Na3B20 crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 20-coordinate geometry to two equivalent B(1), two equivalent B(4), four equivalent B(2), four equivalent B(3), four equivalent B(5), and four equivalent B(6) atoms. In the second Na site, Na(2) is bonded in a 20-coordinate geometry to four equivalent B(4), eight equivalent B(5), and eight equivalent B(6) atoms. There are six inequivalent B sites. In the first B site, B(1) is bonded in a 8-coordinate geometry to two equivalent Na(1), two equivalent B(3), and four equivalent B(2) atoms. In the second B site, B(2) is bonded in a 8-coordinate geometry to two equivalent Na(1), one B(2), one B(6), two equivalent B(1), and two equivalent B(3) atoms. In the third B site, B(3) is bonded in a 8-coordinate geometry to two equivalent Na(1), one B(1), one B(3), two equivalent B(2), and two equivalent B(6) atoms. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to two equivalent Na(1), two equivalent Na(2), one B(4), and four equivalent B(5) atoms. In the fifth B site, B(5) is bonded in a 9-coordinate geometry to two equivalent Na(1), two equivalent Na(2), one B(6), two equivalent B(4), and two equivalent B(5) atoms. In the sixth B site, B(6) is bonded in a 9-coordinate geometry to two equivalent Na(1), two equivalent Na(2), one B(2), one B(5), one B(6), and two equivalent B(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3B20
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.126
_cell_length_b   5.675
_cell_length_c   9.738
_cell_angle_alpha   106.942
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   218.145
_cell_formula_units_Z   1
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  0.000  0.636  0.272  1.0
  Na  Na1  1  0.000  0.364  0.728  1.0
  Na  Na2  1  0.000  0.000  0.000  1.0
  B  B3  1  0.500  0.256  0.512  1.0
  B  B4  1  0.500  0.744  0.488  1.0
  B  B5  1  0.500  0.027  0.595  1.0
  B  B6  1  0.208  0.826  0.652  1.0
  B  B7  1  0.208  0.174  0.348  1.0
  B  B8  1  0.792  0.174  0.348  1.0
  B  B9  1  0.792  0.826  0.652  1.0
  B  B10  1  0.201  0.500  0.000  1.0
  B  B11  1  0.799  0.500  0.000  1.0
  B  B12  1  0.500  0.609  0.906  1.0
  B  B13  1  0.500  0.391  0.094  1.0
  B  B14  1  0.500  0.703  0.094  1.0
  B  B15  1  0.500  0.297  0.906  1.0
  B  B16  1  0.500  0.735  0.769  1.0
  B  B17  1  0.500  0.265  0.231  1.0
  B  B18  1  0.500  0.965  0.231  1.0
  B  B19  1  0.500  0.035  0.769  1.0
  B  B20  1  0.500  0.569  0.595  1.0
  B  B21  1  0.500  0.431  0.405  1.0
  B  B22  1  0.500  0.973  0.405  1.0
[/CIF]
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The crystal structure described by Na3B20 crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 20-coordinate geometry to two equivalent B(1), two equivalent B(4), four equivalent B(2), four equivalent B(3), four equivalent B(5), and four equivalent B(6) atoms. In the second Na site, Na(2) is bonded in a 20-coordinate geometry to four equivalent B(4), eight equivalent B(5), and eight equivalent B(6) atoms. There are six inequivalent B sites. In the first B site, B(1) is bonded in a 8-coordinate geometry to two equivalent Na(1), two equivalent B(3), and four equivalent B(2) atoms. In the second B site, B(2) is bonded in a 8-coordinate geometry to two equivalent Na(1), one B(2), one B(6), two equivalent B(1), and two equivalent B(3) atoms. In the third B site, B(3) is bonded in a 8-coordinate geometry to two equivalent Na(1), one B(1), one B(3), two equivalent B(2), and two equivalent B(6) atoms. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to two equivalent Na(1), two equivalent Na(2), one B(4), and four equivalent B(5) atoms. In the fifth B site, B(5) is bonded in a 9-coordinate geometry to two equivalent Na(1), two equivalent Na(2), one B(6), two equivalent B(4), and two equivalent B(5) atoms. In the sixth B site, B(6) is bonded in a 9-coordinate geometry to two equivalent Na(1), two equivalent Na(2), one B(2), one B(5), one B(6), and two equivalent B(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3B20
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.126
_cell_length_b   5.675
_cell_length_c   9.738
_cell_angle_alpha   106.942
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   218.145
_cell_formula_units_Z   1
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  0.000  0.636  0.272  1.0
  Na  Na1  1  0.000  0.364  0.728  1.0
  Na  Na2  1  0.000  0.000  0.000  1.0
  B  B3  1  0.500  0.256  0.512  1.0
  B  B4  1  0.500  0.744  0.488  1.0
  B  B5  1  0.500  0.027  0.595  1.0
  B  B6  1  0.208  0.826  0.652  1.0
  B  B7  1  0.208  0.174  0.348  1.0
  B  B8  1  0.792  0.174  0.348  1.0
  B  B9  1  0.792  0.826  0.652  1.0
  B  B10  1  0.201  0.500  0.000  1.0
  B  B11  1  0.799  0.500  0.000  1.0
  B  B12  1  0.500  0.609  0.906  1.0
  B  B13  1  0.500  0.391  0.094  1.0
  B  B14  1  0.500  0.703  0.094  1.0
  B  B15  1  0.500  0.297  0.906  1.0
  B  B16  1  0.500  0.735  0.769  1.0
  B  B17  1  0.500  0.265  0.231  1.0
  B  B18  1  0.500  0.965  0.231  1.0
  B  B19  1  0.500  0.035  0.769  1.0
  B  B20  1  0.500  0.569  0.595  1.0
  B  B21  1  0.500  0.431  0.405  1.0
  B  B22  1  0.500  0.973  0.405  1.0
[/CIF]
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