The material described by Hf2Mo3Si4 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. Hf(1) is bonded in a 7-coordinate geometry to one Si(1), two equivalent Si(2), and four equivalent Si(3) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to two equivalent Si(1), two equivalent Si(2), and two equivalent Si(3) atoms. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to one Si(2), two equivalent Si(1), and three equivalent Si(3) atoms. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Hf(1), two equivalent Mo(1), four equivalent Mo(2), and one Si(2) atom. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to four equivalent Hf(1), two equivalent Mo(1), two equivalent Mo(2), and one Si(1) atom. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to four equivalent Hf(1), one Mo(1), three equivalent Mo(2), and one Si(3) atom. is represented by the CIF card [CIF]
data_Hf2Si4Mo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.546
_cell_length_b   6.738
_cell_length_c   12.521
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   552.208
_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
  Hf  Hf0  1  0.994  0.170  0.093  1.0
  Hf  Hf1  1  0.006  0.830  0.907  1.0
  Hf  Hf2  1  0.506  0.670  0.907  1.0
  Hf  Hf3  1  0.006  0.830  0.593  1.0
  Hf  Hf4  1  0.494  0.330  0.093  1.0
  Hf  Hf5  1  0.994  0.170  0.407  1.0
  Hf  Hf6  1  0.494  0.330  0.407  1.0
  Hf  Hf7  1  0.506  0.670  0.593  1.0
  Si  Si8  1  0.033  0.123  0.750  1.0
  Si  Si9  1  0.967  0.877  0.250  1.0
  Si  Si10  1  0.467  0.623  0.250  1.0
  Si  Si11  1  0.533  0.377  0.750  1.0
  Si  Si12  1  0.300  0.863  0.750  1.0
  Si  Si13  1  0.700  0.137  0.250  1.0
  Si  Si14  1  0.200  0.363  0.250  1.0
  Si  Si15  1  0.800  0.637  0.750  1.0
  Si  Si16  1  0.166  0.459  0.543  1.0
  Si  Si17  1  0.834  0.541  0.457  1.0
  Si  Si18  1  0.334  0.959  0.457  1.0
  Si  Si19  1  0.834  0.541  0.043  1.0
  Si  Si20  1  0.666  0.041  0.543  1.0
  Si  Si21  1  0.166  0.459  0.957  1.0
  Si  Si22  1  0.666  0.041  0.957  1.0
  Si  Si23  1  0.334  0.959  0.043  1.0
  Mo  Mo24  1  0.168  0.515  0.750  1.0
  Mo  Mo25  1  0.832  0.485  0.250  1.0
  Mo  Mo26  1  0.332  0.015  0.250  1.0
  Mo  Mo27  1  0.668  0.985  0.750  1.0
  Mo  Mo28  1  0.330  0.165  0.623  1.0
  Mo  Mo29  1  0.670  0.835  0.377  1.0
  Mo  Mo30  1  0.170  0.665  0.377  1.0
  Mo  Mo31  1  0.670  0.835  0.123  1.0
  Mo  Mo32  1  0.830  0.335  0.623  1.0
  Mo  Mo33  1  0.330  0.165  0.877  1.0
  Mo  Mo34  1  0.830  0.335  0.877  1.0
  Mo  Mo35  1  0.170  0.665  0.123  1.0
[/CIF]
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The material described by Hf2Mo3Si4 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. Hf(1) is bonded in a 7-coordinate geometry to one Si(1), two equivalent Si(2), and four equivalent Si(3) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to two equivalent Si(1), two equivalent Si(2), and two equivalent Si(3) atoms. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to one Si(2), two equivalent Si(1), and three equivalent Si(3) atoms. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Hf(1), two equivalent Mo(1), four equivalent Mo(2), and one Si(2) atom. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to four equivalent Hf(1), two equivalent Mo(1), two equivalent Mo(2), and one Si(1) atom. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to four equivalent Hf(1), one Mo(1), three equivalent Mo(2), and one Si(3) atom. is represented by the CIF card [CIF]
data_Hf2Si4Mo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.546
_cell_length_b   6.738
_cell_length_c   12.521
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   552.208
_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
  Hf  Hf0  1  0.994  0.170  0.093  1.0
  Hf  Hf1  1  0.006  0.830  0.907  1.0
  Hf  Hf2  1  0.506  0.670  0.907  1.0
  Hf  Hf3  1  0.006  0.830  0.593  1.0
  Hf  Hf4  1  0.494  0.330  0.093  1.0
  Hf  Hf5  1  0.994  0.170  0.407  1.0
  Hf  Hf6  1  0.494  0.330  0.407  1.0
  Hf  Hf7  1  0.506  0.670  0.593  1.0
  Si  Si8  1  0.033  0.123  0.750  1.0
  Si  Si9  1  0.967  0.877  0.250  1.0
  Si  Si10  1  0.467  0.623  0.250  1.0
  Si  Si11  1  0.533  0.377  0.750  1.0
  Si  Si12  1  0.300  0.863  0.750  1.0
  Si  Si13  1  0.700  0.137  0.250  1.0
  Si  Si14  1  0.200  0.363  0.250  1.0
  Si  Si15  1  0.800  0.637  0.750  1.0
  Si  Si16  1  0.166  0.459  0.543  1.0
  Si  Si17  1  0.834  0.541  0.457  1.0
  Si  Si18  1  0.334  0.959  0.457  1.0
  Si  Si19  1  0.834  0.541  0.043  1.0
  Si  Si20  1  0.666  0.041  0.543  1.0
  Si  Si21  1  0.166  0.459  0.957  1.0
  Si  Si22  1  0.666  0.041  0.957  1.0
  Si  Si23  1  0.334  0.959  0.043  1.0
  Mo  Mo24  1  0.168  0.515  0.750  1.0
  Mo  Mo25  1  0.832  0.485  0.250  1.0
  Mo  Mo26  1  0.332  0.015  0.250  1.0
  Mo  Mo27  1  0.668  0.985  0.750  1.0
  Mo  Mo28  1  0.330  0.165  0.623  1.0
  Mo  Mo29  1  0.670  0.835  0.377  1.0
  Mo  Mo30  1  0.170  0.665  0.377  1.0
  Mo  Mo31  1  0.670  0.835  0.123  1.0
  Mo  Mo32  1  0.830  0.335  0.623  1.0
  Mo  Mo33  1  0.330  0.165  0.877  1.0
  Mo  Mo34  1  0.830  0.335  0.877  1.0
  Mo  Mo35  1  0.170  0.665  0.123  1.0
[/CIF]
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