The material structure described by Zr4TaGe4 crystallizes in the tetragonal P4_1 space group. There are four inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 7-coordinate geometry to one Ge(1), two equivalent Ge(2), two equivalent Ge(3), and two equivalent Ge(4) atoms. In the second Zr site, Zr(2) is bonded in a 7-coordinate geometry to one Ge(2), two equivalent Ge(1), two equivalent Ge(3), and two equivalent Ge(4) atoms. In the third Zr site, Zr(3) is bonded in a 6-coordinate geometry to one Ge(1), one Ge(3), two equivalent Ge(2), and two equivalent Ge(4) atoms. In the fourth Zr site, Zr(4) is bonded to one Ge(3), one Ge(4), two equivalent Ge(1), and two equivalent Ge(2) atoms to form distorted corner-sharing ZrGe6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. Ta(1) is bonded in a 6-coordinate geometry to one Ge(2), one Ge(4), two equivalent Ge(1), and two equivalent Ge(3) atoms. There are four inequivalent Ge sites. In the first Ge site, Ge(4) is bonded in a 9-coordinate geometry to one Zr(4), two equivalent Zr(1), two equivalent Zr(2), two equivalent Zr(3), one Ta(1), and one Ge(2) atom. In the second Ge site, Ge(1) is bonded in a 9-coordinate geometry to one Zr(1), one Zr(3), two equivalent Zr(2), two equivalent Zr(4), two equivalent Ta(1), and one Ge(3) atom. In the third Ge site, Ge(2) is bonded in a 9-coordinate geometry to one Zr(2), two equivalent Zr(1), two equivalent Zr(3), two equivalent Zr(4), one Ta(1), and one Ge(4) atom. In the fourth Ge site, Ge(3) is bonded in a 9-coordinate geometry to one Zr(3), one Zr(4), two equivalent Zr(1), two equivalent Zr(2), two equivalent Ta(1), and one Ge(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr4TaGe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.149
_cell_length_b   7.149
_cell_length_c   13.112
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   670.198
_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
  Zr  Zr0  1  0.998  0.837  0.528  1.0
  Zr  Zr1  1  0.002  0.163  0.028  1.0
  Zr  Zr2  1  0.837  0.002  0.278  1.0
  Zr  Zr3  1  0.163  0.998  0.778  1.0
  Zr  Zr4  1  0.656  0.503  0.972  1.0
  Zr  Zr5  1  0.344  0.497  0.472  1.0
  Zr  Zr6  1  0.503  0.344  0.722  1.0
  Zr  Zr7  1  0.497  0.656  0.222  1.0
  Zr  Zr8  1  0.656  0.002  0.878  1.0
  Zr  Zr9  1  0.344  0.998  0.378  1.0
  Zr  Zr10  1  0.002  0.344  0.628  1.0
  Zr  Zr11  1  0.998  0.656  0.128  1.0
  Zr  Zr12  1  0.832  0.671  0.749  1.0
  Zr  Zr13  1  0.168  0.329  0.249  1.0
  Zr  Zr14  1  0.671  0.168  0.499  1.0
  Zr  Zr15  1  0.329  0.832  0.999  1.0
  Ta  Ta16  1  0.507  0.842  0.622  1.0
  Ta  Ta17  1  0.493  0.158  0.122  1.0
  Ta  Ta18  1  0.842  0.493  0.372  1.0
  Ta  Ta19  1  0.158  0.507  0.872  1.0
  Ge  Ge20  1  0.701  0.540  0.564  1.0
  Ge  Ge21  1  0.299  0.460  0.064  1.0
  Ge  Ge22  1  0.540  0.299  0.314  1.0
  Ge  Ge23  1  0.460  0.701  0.814  1.0
  Ge  Ge24  1  0.963  0.800  0.933  1.0
  Ge  Ge25  1  0.037  0.200  0.433  1.0
  Ge  Ge26  1  0.800  0.037  0.683  1.0
  Ge  Ge27  1  0.200  0.963  0.183  1.0
  Ge  Ge28  1  0.640  0.791  0.423  1.0
  Ge  Ge29  1  0.360  0.209  0.923  1.0
  Ge  Ge30  1  0.791  0.360  0.173  1.0
  Ge  Ge31  1  0.209  0.640  0.673  1.0
  Ge  Ge32  1  0.697  0.868  0.080  1.0
  Ge  Ge33  1  0.303  0.132  0.580  1.0
  Ge  Ge34  1  0.868  0.303  0.830  1.0
  Ge  Ge35  1  0.132  0.697  0.330  1.0
[/CIF]
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The material structure described by Zr4TaGe4 crystallizes in the tetragonal P4_1 space group. There are four inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 7-coordinate geometry to one Ge(1), two equivalent Ge(2), two equivalent Ge(3), and two equivalent Ge(4) atoms. In the second Zr site, Zr(2) is bonded in a 7-coordinate geometry to one Ge(2), two equivalent Ge(1), two equivalent Ge(3), and two equivalent Ge(4) atoms. In the third Zr site, Zr(3) is bonded in a 6-coordinate geometry to one Ge(1), one Ge(3), two equivalent Ge(2), and two equivalent Ge(4) atoms. In the fourth Zr site, Zr(4) is bonded to one Ge(3), one Ge(4), two equivalent Ge(1), and two equivalent Ge(2) atoms to form distorted corner-sharing ZrGe6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. Ta(1) is bonded in a 6-coordinate geometry to one Ge(2), one Ge(4), two equivalent Ge(1), and two equivalent Ge(3) atoms. There are four inequivalent Ge sites. In the first Ge site, Ge(4) is bonded in a 9-coordinate geometry to one Zr(4), two equivalent Zr(1), two equivalent Zr(2), two equivalent Zr(3), one Ta(1), and one Ge(2) atom. In the second Ge site, Ge(1) is bonded in a 9-coordinate geometry to one Zr(1), one Zr(3), two equivalent Zr(2), two equivalent Zr(4), two equivalent Ta(1), and one Ge(3) atom. In the third Ge site, Ge(2) is bonded in a 9-coordinate geometry to one Zr(2), two equivalent Zr(1), two equivalent Zr(3), two equivalent Zr(4), one Ta(1), and one Ge(4) atom. In the fourth Ge site, Ge(3) is bonded in a 9-coordinate geometry to one Zr(3), one Zr(4), two equivalent Zr(1), two equivalent Zr(2), two equivalent Ta(1), and one Ge(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr4TaGe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.149
_cell_length_b   7.149
_cell_length_c   13.112
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   670.198
_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
  Zr  Zr0  1  0.998  0.837  0.528  1.0
  Zr  Zr1  1  0.002  0.163  0.028  1.0
  Zr  Zr2  1  0.837  0.002  0.278  1.0
  Zr  Zr3  1  0.163  0.998  0.778  1.0
  Zr  Zr4  1  0.656  0.503  0.972  1.0
  Zr  Zr5  1  0.344  0.497  0.472  1.0
  Zr  Zr6  1  0.503  0.344  0.722  1.0
  Zr  Zr7  1  0.497  0.656  0.222  1.0
  Zr  Zr8  1  0.656  0.002  0.878  1.0
  Zr  Zr9  1  0.344  0.998  0.378  1.0
  Zr  Zr10  1  0.002  0.344  0.628  1.0
  Zr  Zr11  1  0.998  0.656  0.128  1.0
  Zr  Zr12  1  0.832  0.671  0.749  1.0
  Zr  Zr13  1  0.168  0.329  0.249  1.0
  Zr  Zr14  1  0.671  0.168  0.499  1.0
  Zr  Zr15  1  0.329  0.832  0.999  1.0
  Ta  Ta16  1  0.507  0.842  0.622  1.0
  Ta  Ta17  1  0.493  0.158  0.122  1.0
  Ta  Ta18  1  0.842  0.493  0.372  1.0
  Ta  Ta19  1  0.158  0.507  0.872  1.0
  Ge  Ge20  1  0.701  0.540  0.564  1.0
  Ge  Ge21  1  0.299  0.460  0.064  1.0
  Ge  Ge22  1  0.540  0.299  0.314  1.0
  Ge  Ge23  1  0.460  0.701  0.814  1.0
  Ge  Ge24  1  0.963  0.800  0.933  1.0
  Ge  Ge25  1  0.037  0.200  0.433  1.0
  Ge  Ge26  1  0.800  0.037  0.683  1.0
  Ge  Ge27  1  0.200  0.963  0.183  1.0
  Ge  Ge28  1  0.640  0.791  0.423  1.0
  Ge  Ge29  1  0.360  0.209  0.923  1.0
  Ge  Ge30  1  0.791  0.360  0.173  1.0
  Ge  Ge31  1  0.209  0.640  0.673  1.0
  Ge  Ge32  1  0.697  0.868  0.080  1.0
  Ge  Ge33  1  0.303  0.132  0.580  1.0
  Ge  Ge34  1  0.868  0.303  0.830  1.0
  Ge  Ge35  1  0.132  0.697  0.330  1.0
[/CIF]
.