The material structure described by Ta5GeB2 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to three equivalent B(1) and two equivalent Ge(1) atoms to form a mixture of distorted face, corner, and edge-sharing TaGe2B3 trigonal bipyramids. In the second Ta site, Ta(2) is bonded in a 4-coordinate geometry to four equivalent B(1) and two equivalent Ge(1) atoms. B(1) is bonded in a 9-coordinate geometry to two equivalent Ta(2), six equivalent Ta(1), and one B(1) atom. Ge(1) is bonded in a 10-coordinate geometry to two equivalent Ta(2) and eight equivalent Ta(1) atoms. is represented by the CIF card [CIF]
data_Ta5GeB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.253
_cell_length_b   6.253
_cell_length_c   7.301
_cell_angle_alpha   115.357
_cell_angle_beta   115.357
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   227.176
_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
  Ta  Ta0  1  0.697  0.529  0.725  1.0
  Ta  Ta1  1  0.029  0.197  0.725  1.0
  Ta  Ta2  1  0.529  0.029  0.725  1.0
  Ta  Ta3  1  0.197  0.697  0.725  1.0
  Ta  Ta4  1  0.303  0.471  0.275  1.0
  Ta  Ta5  1  0.971  0.803  0.275  1.0
  Ta  Ta6  1  0.471  0.971  0.275  1.0
  Ta  Ta7  1  0.803  0.303  0.275  1.0
  Ta  Ta8  1  0.500  0.500  0.000  1.0
  Ta  Ta9  1  0.000  0.000  0.000  1.0
  Ge  Ge10  1  0.250  0.250  0.500  1.0
  Ge  Ge11  1  0.750  0.750  0.500  1.0
  B  B12  1  0.620  0.880  0.000  1.0
  B  B13  1  0.380  0.120  0.000  1.0
  B  B14  1  0.880  0.380  0.000  1.0
  B  B15  1  0.120  0.620  0.000  1.0
[/CIF]
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The material structure described by Ta5GeB2 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to three equivalent B(1) and two equivalent Ge(1) atoms to form a mixture of distorted face, corner, and edge-sharing TaGe2B3 trigonal bipyramids. In the second Ta site, Ta(2) is bonded in a 4-coordinate geometry to four equivalent B(1) and two equivalent Ge(1) atoms. B(1) is bonded in a 9-coordinate geometry to two equivalent Ta(2), six equivalent Ta(1), and one B(1) atom. Ge(1) is bonded in a 10-coordinate geometry to two equivalent Ta(2) and eight equivalent Ta(1) atoms. is represented by the CIF card [CIF]
data_Ta5GeB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.253
_cell_length_b   6.253
_cell_length_c   7.301
_cell_angle_alpha   115.357
_cell_angle_beta   115.357
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   227.176
_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
  Ta  Ta0  1  0.697  0.529  0.725  1.0
  Ta  Ta1  1  0.029  0.197  0.725  1.0
  Ta  Ta2  1  0.529  0.029  0.725  1.0
  Ta  Ta3  1  0.197  0.697  0.725  1.0
  Ta  Ta4  1  0.303  0.471  0.275  1.0
  Ta  Ta5  1  0.971  0.803  0.275  1.0
  Ta  Ta6  1  0.471  0.971  0.275  1.0
  Ta  Ta7  1  0.803  0.303  0.275  1.0
  Ta  Ta8  1  0.500  0.500  0.000  1.0
  Ta  Ta9  1  0.000  0.000  0.000  1.0
  Ge  Ge10  1  0.250  0.250  0.500  1.0
  Ge  Ge11  1  0.750  0.750  0.500  1.0
  B  B12  1  0.620  0.880  0.000  1.0
  B  B13  1  0.380  0.120  0.000  1.0
  B  B14  1  0.880  0.380  0.000  1.0
  B  B15  1  0.120  0.620  0.000  1.0
[/CIF]
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