The compound described by Lu5BSi3 crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded in a 7-coordinate geometry to two equivalent B(1) and five equivalent Si(1) atoms. In the second Lu site, Lu(2) is bonded in a 6-coordinate geometry to six equivalent Si(1) atoms. B(1) is bonded to six equivalent Lu(1) atoms to form face-sharing BLu6 octahedra. Si(1) is bonded in a 9-coordinate geometry to four equivalent Lu(2) and five equivalent Lu(1) atoms. is represented by the CIF file [CIF]
data_Lu5Si3B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.334
_cell_length_b   8.334
_cell_length_c   6.164
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   370.763
_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
  Lu  Lu0  1  0.761  0.761  0.250  1.0
  Lu  Lu1  1  0.761  0.000  0.750  1.0
  Lu  Lu2  1  0.000  0.239  0.250  1.0
  Lu  Lu3  1  0.000  0.761  0.750  1.0
  Lu  Lu4  1  0.239  0.239  0.750  1.0
  Lu  Lu5  1  0.239  0.000  0.250  1.0
  Lu  Lu6  1  0.667  0.333  0.000  1.0
  Lu  Lu7  1  0.333  0.667  0.500  1.0
  Lu  Lu8  1  0.333  0.667  0.000  1.0
  Lu  Lu9  1  0.667  0.333  0.500  1.0
  Si  Si10  1  0.401  0.000  0.750  1.0
  Si  Si11  1  0.401  0.401  0.250  1.0
  Si  Si12  1  0.000  0.599  0.250  1.0
  Si  Si13  1  0.000  0.401  0.750  1.0
  Si  Si14  1  0.599  0.599  0.750  1.0
  Si  Si15  1  0.599  0.000  0.250  1.0
  B  B16  1  0.000  0.000  0.500  1.0
  B  B17  1  0.000  0.000  0.000  1.0
[/CIF]
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The compound described by Lu5BSi3 crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded in a 7-coordinate geometry to two equivalent B(1) and five equivalent Si(1) atoms. In the second Lu site, Lu(2) is bonded in a 6-coordinate geometry to six equivalent Si(1) atoms. B(1) is bonded to six equivalent Lu(1) atoms to form face-sharing BLu6 octahedra. Si(1) is bonded in a 9-coordinate geometry to four equivalent Lu(2) and five equivalent Lu(1) atoms. is represented by the CIF file [CIF]
data_Lu5Si3B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.334
_cell_length_b   8.334
_cell_length_c   6.164
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   370.763
_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
  Lu  Lu0  1  0.761  0.761  0.250  1.0
  Lu  Lu1  1  0.761  0.000  0.750  1.0
  Lu  Lu2  1  0.000  0.239  0.250  1.0
  Lu  Lu3  1  0.000  0.761  0.750  1.0
  Lu  Lu4  1  0.239  0.239  0.750  1.0
  Lu  Lu5  1  0.239  0.000  0.250  1.0
  Lu  Lu6  1  0.667  0.333  0.000  1.0
  Lu  Lu7  1  0.333  0.667  0.500  1.0
  Lu  Lu8  1  0.333  0.667  0.000  1.0
  Lu  Lu9  1  0.667  0.333  0.500  1.0
  Si  Si10  1  0.401  0.000  0.750  1.0
  Si  Si11  1  0.401  0.401  0.250  1.0
  Si  Si12  1  0.000  0.599  0.250  1.0
  Si  Si13  1  0.000  0.401  0.750  1.0
  Si  Si14  1  0.599  0.599  0.750  1.0
  Si  Si15  1  0.599  0.000  0.250  1.0
  B  B16  1  0.000  0.000  0.500  1.0
  B  B17  1  0.000  0.000  0.000  1.0
[/CIF]
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