The compound described by Hf3AlGe5 is Zirconium Disilicide-derived structured and crystallizes in the orthorhombic Amm2 space group. There are six inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 10-coordinate geometry to two equivalent Ge(1), two equivalent Ge(4), two equivalent Ge(6), and four equivalent Ge(8) atoms. In the second Hf site, Hf(2) is bonded in a 10-coordinate geometry to two equivalent Al(1), two equivalent Ge(2), two equivalent Ge(7), and four equivalent Ge(9) atoms. In the third Hf site, Hf(3) is bonded in a 10-coordinate geometry to two equivalent Al(2), two equivalent Ge(3), two equivalent Ge(5), and four equivalent Ge(10) atoms. In the fourth Hf site, Hf(4) is bonded in a 10-coordinate geometry to two equivalent Ge(1), two equivalent Ge(10), two equivalent Ge(4), and four equivalent Ge(5) atoms. In the fifth Hf site, Hf(5) is bonded in a 10-coordinate geometry to two equivalent Al(1), two equivalent Ge(2), two equivalent Ge(8), and four equivalent Ge(6) atoms. In the sixth Hf site, Hf(6) is bonded in a 10-coordinate geometry to two equivalent Al(2), two equivalent Ge(3), two equivalent Ge(9), and four equivalent Ge(7) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 8-coordinate geometry to two equivalent Hf(2), two equivalent Hf(5), and four equivalent Ge(2) atoms. In the second Al site, Al(2) is bonded in a 8-coordinate geometry to two equivalent Hf(3), two equivalent Hf(6), and four equivalent Ge(3) atoms. There are ten inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 8-coordinate geometry to two equivalent Hf(1), two equivalent Hf(4), and four equivalent Ge(4) atoms. In the second Ge site, Ge(2) is bonded to two equivalent Hf(2), two equivalent Hf(5), and four equivalent Al(1) atoms to form a mixture of distorted corner and face-sharing GeHf4Al4 hexagonal bipyramids. In the third Ge site, Ge(3) is bonded to two equivalent Hf(3), two equivalent Hf(6), and four equivalent Al(2) atoms to form a mixture of distorted corner and face-sharing GeHf4Al4 hexagonal bipyramids. In the fourth Ge site, Ge(4) is bonded in a 8-coordinate geometry to two equivalent Hf(1), two equivalent Hf(4), and four equivalent Ge(1) atoms. In the fifth Ge site, Ge(5) is bonded in a 8-coordinate geometry to two equivalent Hf(3), four equivalent Hf(4), and two equivalent Ge(10) atoms. In the sixth Ge site, Ge(6) is bonded in a 4-coordinate geometry to two equivalent Hf(1), four equivalent Hf(5), and two equivalent Ge(8) atoms. In the seventh Ge site, Ge(7) is bonded in a 8-coordinate geometry to two equivalent Hf(2), four equivalent Hf(6), and two equivalent Ge(9) atoms. In the eighth Ge site, Ge(8) is bonded in a 8-coordinate geometry to two equivalent Hf(5), four equivalent Hf(1), and two equivalent Ge(6) atoms. In the ninth Ge site, Ge(9) is bonded in a 8-coordinate geometry to two equivalent Hf(6), four equivalent Hf(2), and two equivalent Ge(7) atoms. In the tenth Ge site, Ge(10) is bonded in a 8-coordinate geometry to two equivalent Hf(4), four equivalent Hf(3), and two equivalent Ge(5) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Hf3AlGe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   22.389
_cell_length_b   22.389
_cell_length_c   3.785
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   170.177
_symmetry_Int_Tables_number   1
_cell_volume   323.702
_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
  Hf  Hf0  1  0.131  0.869  0.500  1.0
  Hf  Hf1  1  0.800  0.200  0.500  1.0
  Hf  Hf2  1  0.467  0.533  0.500  1.0
  Hf  Hf3  1  0.535  0.465  0.000  1.0
  Hf  Hf4  1  0.200  0.800  0.000  1.0
  Hf  Hf5  1  0.867  0.133  0.000  1.0
  Al  Al6  1  0.750  0.250  0.000  1.0
  Al  Al7  1  0.417  0.583  0.000  1.0
  Ge  Ge8  1  0.583  0.417  0.500  1.0
  Ge  Ge9  1  0.250  0.750  0.500  1.0
  Ge  Ge10  1  0.917  0.083  0.500  1.0
  Ge  Ge11  1  0.083  0.917  0.000  1.0
  Ge  Ge12  1  0.020  0.980  0.500  1.0
  Ge  Ge13  1  0.689  0.311  0.500  1.0
  Ge  Ge14  1  0.355  0.645  0.500  1.0
  Ge  Ge15  1  0.647  0.353  0.000  1.0
  Ge  Ge16  1  0.312  0.688  0.000  1.0
  Ge  Ge17  1  0.978  0.022  0.000  1.0
[/CIF]
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The compound described by Hf3AlGe5 is Zirconium Disilicide-derived structured and crystallizes in the orthorhombic Amm2 space group. There are six inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 10-coordinate geometry to two equivalent Ge(1), two equivalent Ge(4), two equivalent Ge(6), and four equivalent Ge(8) atoms. In the second Hf site, Hf(2) is bonded in a 10-coordinate geometry to two equivalent Al(1), two equivalent Ge(2), two equivalent Ge(7), and four equivalent Ge(9) atoms. In the third Hf site, Hf(3) is bonded in a 10-coordinate geometry to two equivalent Al(2), two equivalent Ge(3), two equivalent Ge(5), and four equivalent Ge(10) atoms. In the fourth Hf site, Hf(4) is bonded in a 10-coordinate geometry to two equivalent Ge(1), two equivalent Ge(10), two equivalent Ge(4), and four equivalent Ge(5) atoms. In the fifth Hf site, Hf(5) is bonded in a 10-coordinate geometry to two equivalent Al(1), two equivalent Ge(2), two equivalent Ge(8), and four equivalent Ge(6) atoms. In the sixth Hf site, Hf(6) is bonded in a 10-coordinate geometry to two equivalent Al(2), two equivalent Ge(3), two equivalent Ge(9), and four equivalent Ge(7) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 8-coordinate geometry to two equivalent Hf(2), two equivalent Hf(5), and four equivalent Ge(2) atoms. In the second Al site, Al(2) is bonded in a 8-coordinate geometry to two equivalent Hf(3), two equivalent Hf(6), and four equivalent Ge(3) atoms. There are ten inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 8-coordinate geometry to two equivalent Hf(1), two equivalent Hf(4), and four equivalent Ge(4) atoms. In the second Ge site, Ge(2) is bonded to two equivalent Hf(2), two equivalent Hf(5), and four equivalent Al(1) atoms to form a mixture of distorted corner and face-sharing GeHf4Al4 hexagonal bipyramids. In the third Ge site, Ge(3) is bonded to two equivalent Hf(3), two equivalent Hf(6), and four equivalent Al(2) atoms to form a mixture of distorted corner and face-sharing GeHf4Al4 hexagonal bipyramids. In the fourth Ge site, Ge(4) is bonded in a 8-coordinate geometry to two equivalent Hf(1), two equivalent Hf(4), and four equivalent Ge(1) atoms. In the fifth Ge site, Ge(5) is bonded in a 8-coordinate geometry to two equivalent Hf(3), four equivalent Hf(4), and two equivalent Ge(10) atoms. In the sixth Ge site, Ge(6) is bonded in a 4-coordinate geometry to two equivalent Hf(1), four equivalent Hf(5), and two equivalent Ge(8) atoms. In the seventh Ge site, Ge(7) is bonded in a 8-coordinate geometry to two equivalent Hf(2), four equivalent Hf(6), and two equivalent Ge(9) atoms. In the eighth Ge site, Ge(8) is bonded in a 8-coordinate geometry to two equivalent Hf(5), four equivalent Hf(1), and two equivalent Ge(6) atoms. In the ninth Ge site, Ge(9) is bonded in a 8-coordinate geometry to two equivalent Hf(6), four equivalent Hf(2), and two equivalent Ge(7) atoms. In the tenth Ge site, Ge(10) is bonded in a 8-coordinate geometry to two equivalent Hf(4), four equivalent Hf(3), and two equivalent Ge(5) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Hf3AlGe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   22.389
_cell_length_b   22.389
_cell_length_c   3.785
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   170.177
_symmetry_Int_Tables_number   1
_cell_volume   323.702
_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
  Hf  Hf0  1  0.131  0.869  0.500  1.0
  Hf  Hf1  1  0.800  0.200  0.500  1.0
  Hf  Hf2  1  0.467  0.533  0.500  1.0
  Hf  Hf3  1  0.535  0.465  0.000  1.0
  Hf  Hf4  1  0.200  0.800  0.000  1.0
  Hf  Hf5  1  0.867  0.133  0.000  1.0
  Al  Al6  1  0.750  0.250  0.000  1.0
  Al  Al7  1  0.417  0.583  0.000  1.0
  Ge  Ge8  1  0.583  0.417  0.500  1.0
  Ge  Ge9  1  0.250  0.750  0.500  1.0
  Ge  Ge10  1  0.917  0.083  0.500  1.0
  Ge  Ge11  1  0.083  0.917  0.000  1.0
  Ge  Ge12  1  0.020  0.980  0.500  1.0
  Ge  Ge13  1  0.689  0.311  0.500  1.0
  Ge  Ge14  1  0.355  0.645  0.500  1.0
  Ge  Ge15  1  0.647  0.353  0.000  1.0
  Ge  Ge16  1  0.312  0.688  0.000  1.0
  Ge  Ge17  1  0.978  0.022  0.000  1.0
[/CIF]
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