The structure described by Ba2SrB18 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded in a 24-coordinate geometry to four equivalent B(3), four equivalent B(4), eight equivalent B(1), and eight equivalent B(2) atoms. Sr(1) is bonded in a 24-coordinate geometry to eight equivalent B(5) and sixteen equivalent B(1) atoms. There are five inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Ba(1), two equivalent Sr(1), one B(3), one B(5), and three equivalent B(1) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to four equivalent Ba(1), two equivalent B(4), 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(4), and four equivalent B(1) atoms. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to four equivalent Ba(1), one B(3), and four equivalent B(2) atoms. In the fifth B site, B(5) is bonded in a 5-coordinate geometry to four equivalent Sr(1), one B(5), and four equivalent B(1) atoms. is represented by the CIF card [CIF]
data_Ba2SrB18
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.253
_cell_length_b   4.253
_cell_length_c   12.760
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   230.850
_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  0.333  1.0
  Ba  Ba1  1  0.000  0.000  0.667  1.0
  Sr  Sr2  1  0.000  0.000  0.000  1.0
  B  B3  1  0.204  0.500  0.165  1.0
  B  B4  1  0.205  0.500  0.500  1.0
  B  B5  1  0.204  0.500  0.835  1.0
  B  B6  1  0.500  0.500  0.264  1.0
  B  B7  1  0.500  0.500  0.599  1.0
  B  B8  1  0.500  0.500  0.933  1.0
  B  B9  1  0.500  0.204  0.165  1.0
  B  B10  1  0.500  0.205  0.500  1.0
  B  B11  1  0.500  0.204  0.835  1.0
  B  B12  1  0.500  0.500  0.067  1.0
  B  B13  1  0.500  0.500  0.401  1.0
  B  B14  1  0.500  0.500  0.736  1.0
  B  B15  1  0.500  0.796  0.165  1.0
  B  B16  1  0.500  0.795  0.500  1.0
  B  B17  1  0.500  0.796  0.835  1.0
  B  B18  1  0.796  0.500  0.165  1.0
  B  B19  1  0.795  0.500  0.500  1.0
  B  B20  1  0.796  0.500  0.835  1.0
[/CIF]
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The structure described by Ba2SrB18 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded in a 24-coordinate geometry to four equivalent B(3), four equivalent B(4), eight equivalent B(1), and eight equivalent B(2) atoms. Sr(1) is bonded in a 24-coordinate geometry to eight equivalent B(5) and sixteen equivalent B(1) atoms. There are five inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Ba(1), two equivalent Sr(1), one B(3), one B(5), and three equivalent B(1) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to four equivalent Ba(1), two equivalent B(4), 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(4), and four equivalent B(1) atoms. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to four equivalent Ba(1), one B(3), and four equivalent B(2) atoms. In the fifth B site, B(5) is bonded in a 5-coordinate geometry to four equivalent Sr(1), one B(5), and four equivalent B(1) atoms. is represented by the CIF card [CIF]
data_Ba2SrB18
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.253
_cell_length_b   4.253
_cell_length_c   12.760
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   230.850
_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  0.333  1.0
  Ba  Ba1  1  0.000  0.000  0.667  1.0
  Sr  Sr2  1  0.000  0.000  0.000  1.0
  B  B3  1  0.204  0.500  0.165  1.0
  B  B4  1  0.205  0.500  0.500  1.0
  B  B5  1  0.204  0.500  0.835  1.0
  B  B6  1  0.500  0.500  0.264  1.0
  B  B7  1  0.500  0.500  0.599  1.0
  B  B8  1  0.500  0.500  0.933  1.0
  B  B9  1  0.500  0.204  0.165  1.0
  B  B10  1  0.500  0.205  0.500  1.0
  B  B11  1  0.500  0.204  0.835  1.0
  B  B12  1  0.500  0.500  0.067  1.0
  B  B13  1  0.500  0.500  0.401  1.0
  B  B14  1  0.500  0.500  0.736  1.0
  B  B15  1  0.500  0.796  0.165  1.0
  B  B16  1  0.500  0.795  0.500  1.0
  B  B17  1  0.500  0.796  0.835  1.0
  B  B18  1  0.796  0.500  0.165  1.0
  B  B19  1  0.795  0.500  0.500  1.0
  B  B20  1  0.796  0.500  0.835  1.0
[/CIF]
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