The material structure described by NaBa3B24 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. Na(1) is bonded in a 24-coordinate geometry to eight equivalent B(6) and sixteen equivalent B(1) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 24-coordinate geometry to four equivalent B(3), four equivalent B(5), eight equivalent B(1), and eight equivalent B(2) atoms. In the second Ba site, Ba(2) is bonded in a 24-coordinate geometry to eight equivalent B(4) and sixteen equivalent B(2) atoms. There are six inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Na(1), two equivalent Ba(1), one B(3), one B(6), and three equivalent B(1) atoms. In the second B site, B(2) is bonded in a 5-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one B(4), one B(5), and three equivalent B(2) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to four equivalent Ba(1), one B(5), and four equivalent B(1) atoms. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to four equivalent Ba(2), one B(4), and four equivalent B(2) atoms. In the fifth B site, B(5) is bonded in a 9-coordinate geometry to four equivalent Ba(1), one B(3), and four equivalent B(2) atoms. In the sixth B site, B(6) is bonded in a 5-coordinate geometry to four equivalent Na(1), one B(6), and four equivalent B(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3NaB24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.256
_cell_length_b   4.256
_cell_length_c   16.968
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   307.357
_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
  Ba  Ba0  1  0.000  0.000  0.246  1.0
  Ba  Ba1  1  0.000  0.000  0.500  1.0
  Ba  Ba2  1  0.000  0.000  0.754  1.0
  Na  Na3  1  0.000  0.000  0.000  1.0
  B  B4  1  0.202  0.500  0.123  1.0
  B  B5  1  0.204  0.500  0.375  1.0
  B  B6  1  0.204  0.500  0.625  1.0
  B  B7  1  0.202  0.500  0.877  1.0
  B  B8  1  0.500  0.500  0.198  1.0
  B  B9  1  0.500  0.500  0.449  1.0
  B  B10  1  0.500  0.500  0.700  1.0
  B  B11  1  0.500  0.500  0.951  1.0
  B  B12  1  0.500  0.202  0.123  1.0
  B  B13  1  0.500  0.204  0.375  1.0
  B  B14  1  0.500  0.204  0.625  1.0
  B  B15  1  0.500  0.202  0.877  1.0
  B  B16  1  0.500  0.500  0.049  1.0
  B  B17  1  0.500  0.500  0.300  1.0
  B  B18  1  0.500  0.500  0.551  1.0
  B  B19  1  0.500  0.500  0.802  1.0
  B  B20  1  0.500  0.798  0.123  1.0
  B  B21  1  0.500  0.796  0.375  1.0
  B  B22  1  0.500  0.796  0.625  1.0
  B  B23  1  0.500  0.798  0.877  1.0
  B  B24  1  0.798  0.500  0.123  1.0
  B  B25  1  0.796  0.500  0.375  1.0
  B  B26  1  0.796  0.500  0.625  1.0
  B  B27  1  0.798  0.500  0.877  1.0
[/CIF]
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The material structure described by NaBa3B24 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. Na(1) is bonded in a 24-coordinate geometry to eight equivalent B(6) and sixteen equivalent B(1) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 24-coordinate geometry to four equivalent B(3), four equivalent B(5), eight equivalent B(1), and eight equivalent B(2) atoms. In the second Ba site, Ba(2) is bonded in a 24-coordinate geometry to eight equivalent B(4) and sixteen equivalent B(2) atoms. There are six inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Na(1), two equivalent Ba(1), one B(3), one B(6), and three equivalent B(1) atoms. In the second B site, B(2) is bonded in a 5-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one B(4), one B(5), and three equivalent B(2) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to four equivalent Ba(1), one B(5), and four equivalent B(1) atoms. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to four equivalent Ba(2), one B(4), and four equivalent B(2) atoms. In the fifth B site, B(5) is bonded in a 9-coordinate geometry to four equivalent Ba(1), one B(3), and four equivalent B(2) atoms. In the sixth B site, B(6) is bonded in a 5-coordinate geometry to four equivalent Na(1), one B(6), and four equivalent B(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3NaB24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.256
_cell_length_b   4.256
_cell_length_c   16.968
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   307.357
_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
  Ba  Ba0  1  0.000  0.000  0.246  1.0
  Ba  Ba1  1  0.000  0.000  0.500  1.0
  Ba  Ba2  1  0.000  0.000  0.754  1.0
  Na  Na3  1  0.000  0.000  0.000  1.0
  B  B4  1  0.202  0.500  0.123  1.0
  B  B5  1  0.204  0.500  0.375  1.0
  B  B6  1  0.204  0.500  0.625  1.0
  B  B7  1  0.202  0.500  0.877  1.0
  B  B8  1  0.500  0.500  0.198  1.0
  B  B9  1  0.500  0.500  0.449  1.0
  B  B10  1  0.500  0.500  0.700  1.0
  B  B11  1  0.500  0.500  0.951  1.0
  B  B12  1  0.500  0.202  0.123  1.0
  B  B13  1  0.500  0.204  0.375  1.0
  B  B14  1  0.500  0.204  0.625  1.0
  B  B15  1  0.500  0.202  0.877  1.0
  B  B16  1  0.500  0.500  0.049  1.0
  B  B17  1  0.500  0.500  0.300  1.0
  B  B18  1  0.500  0.500  0.551  1.0
  B  B19  1  0.500  0.500  0.802  1.0
  B  B20  1  0.500  0.798  0.123  1.0
  B  B21  1  0.500  0.796  0.375  1.0
  B  B22  1  0.500  0.796  0.625  1.0
  B  B23  1  0.500  0.798  0.877  1.0
  B  B24  1  0.798  0.500  0.123  1.0
  B  B25  1  0.796  0.500  0.375  1.0
  B  B26  1  0.796  0.500  0.625  1.0
  B  B27  1  0.798  0.500  0.877  1.0
[/CIF]
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