The crystal structure described by Lu2Mo3Si4 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. Lu(1) is bonded in a 7-coordinate geometry to one Si(2), two equivalent Si(3), and four equivalent Si(1) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(2) 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(1) is bonded in a 6-coordinate geometry to one Si(3), two equivalent Si(2), and three equivalent Si(1) atoms. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to four equivalent Lu(1), one Mo(2), three equivalent Mo(1), and one Si(1) atom. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to two equivalent Lu(1), two equivalent Mo(2), four equivalent Mo(1), and one Si(3) atom. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to four equivalent Lu(1), two equivalent Mo(1), two equivalent Mo(2), and one Si(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Lu2Si4Mo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.698
_cell_length_b   6.916
_cell_length_c   12.850
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   595.226
_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
  Lu  Lu0  1  0.497  0.331  0.094  1.0
  Lu  Lu1  1  0.997  0.169  0.406  1.0
  Lu  Lu2  1  0.503  0.669  0.594  1.0
  Lu  Lu3  1  0.003  0.831  0.906  1.0
  Lu  Lu4  1  0.503  0.669  0.906  1.0
  Lu  Lu5  1  0.003  0.831  0.594  1.0
  Lu  Lu6  1  0.497  0.331  0.406  1.0
  Lu  Lu7  1  0.997  0.169  0.094  1.0
  Si  Si8  1  0.661  0.040  0.546  1.0
  Si  Si9  1  0.161  0.460  0.954  1.0
  Si  Si10  1  0.339  0.960  0.046  1.0
  Si  Si11  1  0.839  0.540  0.454  1.0
  Si  Si12  1  0.339  0.960  0.454  1.0
  Si  Si13  1  0.839  0.540  0.046  1.0
  Si  Si14  1  0.661  0.040  0.954  1.0
  Si  Si15  1  0.161  0.460  0.546  1.0
  Si  Si16  1  0.534  0.370  0.750  1.0
  Si  Si17  1  0.034  0.130  0.750  1.0
  Si  Si18  1  0.466  0.630  0.250  1.0
  Si  Si19  1  0.966  0.870  0.250  1.0
  Si  Si20  1  0.801  0.633  0.750  1.0
  Si  Si21  1  0.301  0.867  0.750  1.0
  Si  Si22  1  0.199  0.367  0.250  1.0
  Si  Si23  1  0.699  0.133  0.250  1.0
  Mo  Mo24  1  0.830  0.334  0.624  1.0
  Mo  Mo25  1  0.330  0.166  0.876  1.0
  Mo  Mo26  1  0.170  0.666  0.124  1.0
  Mo  Mo27  1  0.670  0.834  0.376  1.0
  Mo  Mo28  1  0.170  0.666  0.376  1.0
  Mo  Mo29  1  0.670  0.834  0.124  1.0
  Mo  Mo30  1  0.830  0.334  0.876  1.0
  Mo  Mo31  1  0.330  0.166  0.624  1.0
  Mo  Mo32  1  0.666  0.996  0.750  1.0
  Mo  Mo33  1  0.166  0.504  0.750  1.0
  Mo  Mo34  1  0.334  0.004  0.250  1.0
  Mo  Mo35  1  0.834  0.496  0.250  1.0
[/CIF]
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The crystal structure described by Lu2Mo3Si4 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. Lu(1) is bonded in a 7-coordinate geometry to one Si(2), two equivalent Si(3), and four equivalent Si(1) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(2) 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(1) is bonded in a 6-coordinate geometry to one Si(3), two equivalent Si(2), and three equivalent Si(1) atoms. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to four equivalent Lu(1), one Mo(2), three equivalent Mo(1), and one Si(1) atom. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to two equivalent Lu(1), two equivalent Mo(2), four equivalent Mo(1), and one Si(3) atom. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to four equivalent Lu(1), two equivalent Mo(1), two equivalent Mo(2), and one Si(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Lu2Si4Mo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.698
_cell_length_b   6.916
_cell_length_c   12.850
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   595.226
_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
  Lu  Lu0  1  0.497  0.331  0.094  1.0
  Lu  Lu1  1  0.997  0.169  0.406  1.0
  Lu  Lu2  1  0.503  0.669  0.594  1.0
  Lu  Lu3  1  0.003  0.831  0.906  1.0
  Lu  Lu4  1  0.503  0.669  0.906  1.0
  Lu  Lu5  1  0.003  0.831  0.594  1.0
  Lu  Lu6  1  0.497  0.331  0.406  1.0
  Lu  Lu7  1  0.997  0.169  0.094  1.0
  Si  Si8  1  0.661  0.040  0.546  1.0
  Si  Si9  1  0.161  0.460  0.954  1.0
  Si  Si10  1  0.339  0.960  0.046  1.0
  Si  Si11  1  0.839  0.540  0.454  1.0
  Si  Si12  1  0.339  0.960  0.454  1.0
  Si  Si13  1  0.839  0.540  0.046  1.0
  Si  Si14  1  0.661  0.040  0.954  1.0
  Si  Si15  1  0.161  0.460  0.546  1.0
  Si  Si16  1  0.534  0.370  0.750  1.0
  Si  Si17  1  0.034  0.130  0.750  1.0
  Si  Si18  1  0.466  0.630  0.250  1.0
  Si  Si19  1  0.966  0.870  0.250  1.0
  Si  Si20  1  0.801  0.633  0.750  1.0
  Si  Si21  1  0.301  0.867  0.750  1.0
  Si  Si22  1  0.199  0.367  0.250  1.0
  Si  Si23  1  0.699  0.133  0.250  1.0
  Mo  Mo24  1  0.830  0.334  0.624  1.0
  Mo  Mo25  1  0.330  0.166  0.876  1.0
  Mo  Mo26  1  0.170  0.666  0.124  1.0
  Mo  Mo27  1  0.670  0.834  0.376  1.0
  Mo  Mo28  1  0.170  0.666  0.376  1.0
  Mo  Mo29  1  0.670  0.834  0.124  1.0
  Mo  Mo30  1  0.830  0.334  0.876  1.0
  Mo  Mo31  1  0.330  0.166  0.624  1.0
  Mo  Mo32  1  0.666  0.996  0.750  1.0
  Mo  Mo33  1  0.166  0.504  0.750  1.0
  Mo  Mo34  1  0.334  0.004  0.250  1.0
  Mo  Mo35  1  0.834  0.496  0.250  1.0
[/CIF]
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