The material described by Zr5Si3 crystallizes in the monoclinic Pm space group. There are five inequivalent Zr sites. In the first Zr site, Zr(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 Zr site, Zr(2) is bonded in a 4-coordinate geometry to two equivalent Si(2) and two equivalent Si(3) atoms. In the third Zr site, Zr(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Si(1) and two equivalent Si(3) atoms. In the fourth Zr site, Zr(4) is bonded in a 4-coordinate geometry to two equivalent Si(1) and two equivalent Si(2) atoms. In the fifth Zr site, Zr(5) is bonded in a distorted T-shaped geometry to one Si(1), one Si(2), and one Si(3) atom. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one Zr(5), two equivalent Zr(1), two equivalent Zr(3), and two equivalent Zr(4) atoms to form distorted face-sharing SiZr7 pentagonal bipyramids. In the second Si site, Si(2) is bonded in a 8-coordinate geometry to one Zr(5), two equivalent Zr(1), two equivalent Zr(2), two equivalent Zr(4), and one Si(3) atom. In the third Si site, Si(3) is bonded in a 8-coordinate geometry to one Zr(5), two equivalent Zr(1), two equivalent Zr(2), two equivalent Zr(3), and one Si(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr5Si3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.723
_cell_length_b   6.461
_cell_length_c   7.157
_cell_angle_alpha   87.595
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   172.015
_cell_formula_units_Z   1
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  0.500  0.292  0.838  1.0
  Zr  Zr1  1  0.500  0.690  0.139  1.0
  Zr  Zr2  1  0.500  0.837  0.709  1.0
  Zr  Zr3  1  0.500  0.148  0.332  1.0
  Zr  Zr4  1  0.000  0.544  0.484  1.0
  Si  Si5  1  0.000  0.131  0.606  1.0
  Si  Si6  1  0.000  0.369  0.134  1.0
  Si  Si7  1  0.000  0.600  0.868  1.0
[/CIF]
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The material described by Zr5Si3 crystallizes in the monoclinic Pm space group. There are five inequivalent Zr sites. In the first Zr site, Zr(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 Zr site, Zr(2) is bonded in a 4-coordinate geometry to two equivalent Si(2) and two equivalent Si(3) atoms. In the third Zr site, Zr(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Si(1) and two equivalent Si(3) atoms. In the fourth Zr site, Zr(4) is bonded in a 4-coordinate geometry to two equivalent Si(1) and two equivalent Si(2) atoms. In the fifth Zr site, Zr(5) is bonded in a distorted T-shaped geometry to one Si(1), one Si(2), and one Si(3) atom. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one Zr(5), two equivalent Zr(1), two equivalent Zr(3), and two equivalent Zr(4) atoms to form distorted face-sharing SiZr7 pentagonal bipyramids. In the second Si site, Si(2) is bonded in a 8-coordinate geometry to one Zr(5), two equivalent Zr(1), two equivalent Zr(2), two equivalent Zr(4), and one Si(3) atom. In the third Si site, Si(3) is bonded in a 8-coordinate geometry to one Zr(5), two equivalent Zr(1), two equivalent Zr(2), two equivalent Zr(3), and one Si(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr5Si3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.723
_cell_length_b   6.461
_cell_length_c   7.157
_cell_angle_alpha   87.595
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   172.015
_cell_formula_units_Z   1
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  0.500  0.292  0.838  1.0
  Zr  Zr1  1  0.500  0.690  0.139  1.0
  Zr  Zr2  1  0.500  0.837  0.709  1.0
  Zr  Zr3  1  0.500  0.148  0.332  1.0
  Zr  Zr4  1  0.000  0.544  0.484  1.0
  Si  Si5  1  0.000  0.131  0.606  1.0
  Si  Si6  1  0.000  0.369  0.134  1.0
  Si  Si7  1  0.000  0.600  0.868  1.0
[/CIF]
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