The compound described by TiRuSi is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Ima2 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 9-coordinate geometry to two equivalent Ru(1), two equivalent Ru(2), one Si(1), and four equivalent Si(2) atoms. In the second Ti site, Ti(2) is bonded in a 7-coordinate geometry to two equivalent Ru(2), one Si(1), and four equivalent Si(2) atoms. In the third Ti site, Ti(3) is bonded in a 11-coordinate geometry to two equivalent Ru(1), four equivalent Ru(2), one Si(1), and four equivalent Si(2) atoms. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a 8-coordinate geometry to two equivalent Ti(1), two equivalent Ti(3), two equivalent Si(1), and two equivalent Si(2) atoms. In the second Ru site, Ru(2) is bonded in a 8-coordinate geometry to one Ti(1), one Ti(2), two equivalent Ti(3), two equivalent Si(1), and two equivalent Si(2) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 8-coordinate geometry to one Ti(1), one Ti(2), one Ti(3), two equivalent Ru(1), and four equivalent Ru(2) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to two equivalent Ti(1), two equivalent Ti(2), two equivalent Ti(3), one Ru(1), and two equivalent Ru(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiSiRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.464
_cell_length_b   7.057
_cell_length_c   7.347
_cell_angle_alpha   118.702
_cell_angle_beta   116.096
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   254.321
_cell_formula_units_Z   6
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
  Ti  Ti0  1  0.912  0.246  0.992  1.0
  Ti  Ti1  1  0.493  0.974  0.447  1.0
  Ti  Ti2  1  0.045  0.026  0.553  1.0
  Ti  Ti3  1  0.491  0.445  0.391  1.0
  Ti  Ti4  1  0.920  0.754  0.008  1.0
  Ti  Ti5  1  0.101  0.555  0.609  1.0
  Si  Si6  1  0.539  0.781  0.062  1.0
  Si  Si7  1  0.162  0.175  0.335  1.0
  Si  Si8  1  0.162  0.660  0.335  1.0
  Si  Si9  1  0.827  0.340  0.665  1.0
  Si  Si10  1  0.476  0.219  0.937  1.0
  Si  Si11  1  0.827  0.825  0.665  1.0
  Ru  Ru12  1  0.246  0.500  0.000  1.0
  Ru  Ru13  1  0.246  0.000  1.000  1.0
  Ru  Ru14  1  0.497  0.838  0.747  1.0
  Ru  Ru15  1  0.750  0.591  0.253  1.0
  Ru  Ru16  1  0.497  0.409  0.747  1.0
  Ru  Ru17  1  0.750  0.162  0.253  1.0
[/CIF]
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The compound described by TiRuSi is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Ima2 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 9-coordinate geometry to two equivalent Ru(1), two equivalent Ru(2), one Si(1), and four equivalent Si(2) atoms. In the second Ti site, Ti(2) is bonded in a 7-coordinate geometry to two equivalent Ru(2), one Si(1), and four equivalent Si(2) atoms. In the third Ti site, Ti(3) is bonded in a 11-coordinate geometry to two equivalent Ru(1), four equivalent Ru(2), one Si(1), and four equivalent Si(2) atoms. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a 8-coordinate geometry to two equivalent Ti(1), two equivalent Ti(3), two equivalent Si(1), and two equivalent Si(2) atoms. In the second Ru site, Ru(2) is bonded in a 8-coordinate geometry to one Ti(1), one Ti(2), two equivalent Ti(3), two equivalent Si(1), and two equivalent Si(2) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 8-coordinate geometry to one Ti(1), one Ti(2), one Ti(3), two equivalent Ru(1), and four equivalent Ru(2) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to two equivalent Ti(1), two equivalent Ti(2), two equivalent Ti(3), one Ru(1), and two equivalent Ru(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiSiRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.464
_cell_length_b   7.057
_cell_length_c   7.347
_cell_angle_alpha   118.702
_cell_angle_beta   116.096
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   254.321
_cell_formula_units_Z   6
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
  Ti  Ti0  1  0.912  0.246  0.992  1.0
  Ti  Ti1  1  0.493  0.974  0.447  1.0
  Ti  Ti2  1  0.045  0.026  0.553  1.0
  Ti  Ti3  1  0.491  0.445  0.391  1.0
  Ti  Ti4  1  0.920  0.754  0.008  1.0
  Ti  Ti5  1  0.101  0.555  0.609  1.0
  Si  Si6  1  0.539  0.781  0.062  1.0
  Si  Si7  1  0.162  0.175  0.335  1.0
  Si  Si8  1  0.162  0.660  0.335  1.0
  Si  Si9  1  0.827  0.340  0.665  1.0
  Si  Si10  1  0.476  0.219  0.937  1.0
  Si  Si11  1  0.827  0.825  0.665  1.0
  Ru  Ru12  1  0.246  0.500  0.000  1.0
  Ru  Ru13  1  0.246  0.000  1.000  1.0
  Ru  Ru14  1  0.497  0.838  0.747  1.0
  Ru  Ru15  1  0.750  0.591  0.253  1.0
  Ru  Ru16  1  0.497  0.409  0.747  1.0
  Ru  Ru17  1  0.750  0.162  0.253  1.0
[/CIF]
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