The compound described by Zr2Ru3Si4 is Magnesium tetraboride-derived structured and crystallizes in the monoclinic C2/c space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 10-coordinate geometry to one Ru(2), one Ru(3), one Si(1), one Si(4), one Si(5), two equivalent Si(3), and three equivalent Si(2) atoms. In the second Zr site, Zr(2) is bonded in a 11-coordinate geometry to one Ru(2), one Ru(3), three equivalent Ru(1), one Si(2), one Si(3), one Si(4), one Si(5), and two equivalent Si(1) atoms. There are three inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a 5-coordinate geometry to three equivalent Zr(2), one Si(3), one Si(4), one Si(5), and two equivalent Si(1) atoms. In the second Ru site, Ru(2) is bonded in a 8-coordinate geometry to one Zr(1), one Zr(2), two equivalent Si(1), two equivalent Si(2), and two equivalent Si(3) atoms. In the third Ru site, Ru(3) is bonded in a 6-coordinate geometry to one Zr(1), one Zr(2), one Si(1), one Si(3), one Si(4), one Si(5), and two equivalent Si(2) atoms. There are five inequivalent Si sites. In the first Si site, Si(1) is bonded in a 3-coordinate geometry to one Zr(1), two equivalent Zr(2), one Ru(3), two equivalent Ru(1), two equivalent Ru(2), and one Si(3) atom. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to one Zr(2), three equivalent Zr(1), two equivalent Ru(2), two equivalent Ru(3), and one Si(3) atom. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to one Zr(2), two equivalent Zr(1), one Ru(1), one Ru(3), two equivalent Ru(2), one Si(1), and one Si(2) atom. In the fourth Si site, Si(4) is bonded in a 8-coordinate geometry to two equivalent Zr(1), two equivalent Zr(2), two equivalent Ru(1), two equivalent Ru(3), and two equivalent Si(5) atoms. In the fifth Si site, Si(5) is bonded in a 10-coordinate geometry to two equivalent Zr(1), two equivalent Zr(2), two equivalent Ru(1), two equivalent Ru(3), and two equivalent Si(4) atoms. is represented by the CIF file [CIF]
data_Zr2Si4Ru3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.859
_cell_length_b   9.859
_cell_length_c   13.310
_cell_angle_alpha   53.902
_cell_angle_beta   53.902
_cell_angle_gamma   31.507
_symmetry_Int_Tables_number   1
_cell_volume   534.603
_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
  Zr  Zr0  1  0.040  0.293  0.637  1.0
  Zr  Zr1  1  0.707  0.960  0.863  1.0
  Zr  Zr2  1  0.960  0.707  0.363  1.0
  Zr  Zr3  1  0.293  0.040  0.137  1.0
  Zr  Zr4  1  0.300  0.553  0.648  1.0
  Zr  Zr5  1  0.447  0.700  0.852  1.0
  Zr  Zr6  1  0.700  0.447  0.352  1.0
  Zr  Zr7  1  0.553  0.300  0.148  1.0
  Si  Si8  1  0.973  0.253  0.895  1.0
  Si  Si9  1  0.747  0.027  0.605  1.0
  Si  Si10  1  0.027  0.747  0.105  1.0
  Si  Si11  1  0.253  0.973  0.395  1.0
  Si  Si12  1  0.141  0.388  0.896  1.0
  Si  Si13  1  0.612  0.859  0.604  1.0
  Si  Si14  1  0.859  0.612  0.104  1.0
  Si  Si15  1  0.388  0.141  0.396  1.0
  Si  Si16  1  0.085  0.574  0.565  1.0
  Si  Si17  1  0.426  0.915  0.935  1.0
  Si  Si18  1  0.915  0.426  0.435  1.0
  Si  Si19  1  0.574  0.085  0.065  1.0
  Si  Si20  1  0.620  0.380  0.750  1.0
  Si  Si21  1  0.380  0.620  0.250  1.0
  Si  Si22  1  0.130  0.870  0.750  1.0
  Si  Si23  1  0.870  0.130  0.250  1.0
  Ru  Ru24  1  0.912  0.131  0.585  1.0
  Ru  Ru25  1  0.869  0.088  0.915  1.0
  Ru  Ru26  1  0.088  0.869  0.415  1.0
  Ru  Ru27  1  0.131  0.912  0.085  1.0
  Ru  Ru28  1  0.828  0.648  0.780  1.0
  Ru  Ru29  1  0.352  0.172  0.720  1.0
  Ru  Ru30  1  0.172  0.352  0.220  1.0
  Ru  Ru31  1  0.648  0.828  0.280  1.0
  Ru  Ru32  1  0.236  0.516  0.934  1.0
  Ru  Ru33  1  0.484  0.764  0.566  1.0
  Ru  Ru34  1  0.764  0.484  0.066  1.0
  Ru  Ru35  1  0.516  0.236  0.434  1.0
[/CIF]
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The compound described by Zr2Ru3Si4 is Magnesium tetraboride-derived structured and crystallizes in the monoclinic C2/c space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 10-coordinate geometry to one Ru(2), one Ru(3), one Si(1), one Si(4), one Si(5), two equivalent Si(3), and three equivalent Si(2) atoms. In the second Zr site, Zr(2) is bonded in a 11-coordinate geometry to one Ru(2), one Ru(3), three equivalent Ru(1), one Si(2), one Si(3), one Si(4), one Si(5), and two equivalent Si(1) atoms. There are three inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a 5-coordinate geometry to three equivalent Zr(2), one Si(3), one Si(4), one Si(5), and two equivalent Si(1) atoms. In the second Ru site, Ru(2) is bonded in a 8-coordinate geometry to one Zr(1), one Zr(2), two equivalent Si(1), two equivalent Si(2), and two equivalent Si(3) atoms. In the third Ru site, Ru(3) is bonded in a 6-coordinate geometry to one Zr(1), one Zr(2), one Si(1), one Si(3), one Si(4), one Si(5), and two equivalent Si(2) atoms. There are five inequivalent Si sites. In the first Si site, Si(1) is bonded in a 3-coordinate geometry to one Zr(1), two equivalent Zr(2), one Ru(3), two equivalent Ru(1), two equivalent Ru(2), and one Si(3) atom. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to one Zr(2), three equivalent Zr(1), two equivalent Ru(2), two equivalent Ru(3), and one Si(3) atom. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to one Zr(2), two equivalent Zr(1), one Ru(1), one Ru(3), two equivalent Ru(2), one Si(1), and one Si(2) atom. In the fourth Si site, Si(4) is bonded in a 8-coordinate geometry to two equivalent Zr(1), two equivalent Zr(2), two equivalent Ru(1), two equivalent Ru(3), and two equivalent Si(5) atoms. In the fifth Si site, Si(5) is bonded in a 10-coordinate geometry to two equivalent Zr(1), two equivalent Zr(2), two equivalent Ru(1), two equivalent Ru(3), and two equivalent Si(4) atoms. is represented by the CIF file [CIF]
data_Zr2Si4Ru3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.859
_cell_length_b   9.859
_cell_length_c   13.310
_cell_angle_alpha   53.902
_cell_angle_beta   53.902
_cell_angle_gamma   31.507
_symmetry_Int_Tables_number   1
_cell_volume   534.603
_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
  Zr  Zr0  1  0.040  0.293  0.637  1.0
  Zr  Zr1  1  0.707  0.960  0.863  1.0
  Zr  Zr2  1  0.960  0.707  0.363  1.0
  Zr  Zr3  1  0.293  0.040  0.137  1.0
  Zr  Zr4  1  0.300  0.553  0.648  1.0
  Zr  Zr5  1  0.447  0.700  0.852  1.0
  Zr  Zr6  1  0.700  0.447  0.352  1.0
  Zr  Zr7  1  0.553  0.300  0.148  1.0
  Si  Si8  1  0.973  0.253  0.895  1.0
  Si  Si9  1  0.747  0.027  0.605  1.0
  Si  Si10  1  0.027  0.747  0.105  1.0
  Si  Si11  1  0.253  0.973  0.395  1.0
  Si  Si12  1  0.141  0.388  0.896  1.0
  Si  Si13  1  0.612  0.859  0.604  1.0
  Si  Si14  1  0.859  0.612  0.104  1.0
  Si  Si15  1  0.388  0.141  0.396  1.0
  Si  Si16  1  0.085  0.574  0.565  1.0
  Si  Si17  1  0.426  0.915  0.935  1.0
  Si  Si18  1  0.915  0.426  0.435  1.0
  Si  Si19  1  0.574  0.085  0.065  1.0
  Si  Si20  1  0.620  0.380  0.750  1.0
  Si  Si21  1  0.380  0.620  0.250  1.0
  Si  Si22  1  0.130  0.870  0.750  1.0
  Si  Si23  1  0.870  0.130  0.250  1.0
  Ru  Ru24  1  0.912  0.131  0.585  1.0
  Ru  Ru25  1  0.869  0.088  0.915  1.0
  Ru  Ru26  1  0.088  0.869  0.415  1.0
  Ru  Ru27  1  0.131  0.912  0.085  1.0
  Ru  Ru28  1  0.828  0.648  0.780  1.0
  Ru  Ru29  1  0.352  0.172  0.720  1.0
  Ru  Ru30  1  0.172  0.352  0.220  1.0
  Ru  Ru31  1  0.648  0.828  0.280  1.0
  Ru  Ru32  1  0.236  0.516  0.934  1.0
  Ru  Ru33  1  0.484  0.764  0.566  1.0
  Ru  Ru34  1  0.764  0.484  0.066  1.0
  Ru  Ru35  1  0.516  0.236  0.434  1.0
[/CIF]
.