The material structure described by Eu5Zr3S12 crystallizes in the hexagonal P-62m space group. There are two inequivalent Eu sites. In the first Eu site, Eu(1) is bonded to one S(3), two equivalent S(2), and four equivalent S(1) atoms to form distorted EuS7 pentagonal bipyramids that share corners with two equivalent Zr(1)S6 octahedra, corners with two equivalent Eu(1)S7 pentagonal bipyramids, edges with four equivalent Zr(1)S6 octahedra, and edges with two equivalent Eu(1)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. In the second Eu site, Eu(2) is bonded in a 9-coordinate geometry to three equivalent S(3) and six equivalent S(1) atoms. Zr(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form ZrS6 octahedra that share corners with two equivalent Eu(1)S7 pentagonal bipyramids, edges with two equivalent Zr(1)S6 octahedra, and edges with four equivalent Eu(1)S7 pentagonal bipyramids. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Eu(1), two equivalent Eu(2), and one Zr(1) atom to form a mixture of distorted corner and edge-sharing SEu4Zr trigonal bipyramids. In the second S site, S(2) is bonded in a distorted see-saw-like geometry to two equivalent Eu(1) and two equivalent Zr(1) atoms. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Eu(1), two equivalent Eu(2), and two equivalent Zr(1) atoms. is represented by the CIF file [CIF]
data_Eu5(ZrS4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.732
_cell_length_b   11.732
_cell_length_c   3.916
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.012
_symmetry_Int_Tables_number   1
_cell_volume   466.781
_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
  Eu  Eu0  1  0.287  0.287  0.000  1.0
  Eu  Eu1  1  0.713  1.000  0.000  1.0
  Eu  Eu2  1  1.000  0.713  0.000  1.0
  Eu  Eu3  1  0.667  0.333  0.000  1.0
  Eu  Eu4  1  0.333  0.667  0.000  1.0
  Zr  Zr5  1  0.675  0.675  0.500  1.0
  Zr  Zr6  1  0.325  1.000  0.500  1.0
  Zr  Zr7  1  1.000  0.325  0.500  1.0
  S  S8  1  0.749  0.196  0.500  1.0
  S  S9  1  0.804  0.552  0.500  1.0
  S  S10  1  0.448  0.251  0.500  1.0
  S  S11  1  0.197  0.749  0.500  1.0
  S  S12  1  0.552  0.804  0.500  1.0
  S  S13  1  0.251  0.448  0.500  1.0
  S  S14  1  0.822  0.822  0.000  1.0
  S  S15  1  0.178  1.000  0.000  1.0
  S  S16  1  1.000  0.178  0.000  1.0
  S  S17  1  0.533  0.533  0.000  1.0
  S  S18  1  0.467  1.000  0.000  1.0
  S  S19  1  1.000  0.467  0.000  1.0
[/CIF]
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The material structure described by Eu5Zr3S12 crystallizes in the hexagonal P-62m space group. There are two inequivalent Eu sites. In the first Eu site, Eu(1) is bonded to one S(3), two equivalent S(2), and four equivalent S(1) atoms to form distorted EuS7 pentagonal bipyramids that share corners with two equivalent Zr(1)S6 octahedra, corners with two equivalent Eu(1)S7 pentagonal bipyramids, edges with four equivalent Zr(1)S6 octahedra, and edges with two equivalent Eu(1)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. In the second Eu site, Eu(2) is bonded in a 9-coordinate geometry to three equivalent S(3) and six equivalent S(1) atoms. Zr(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form ZrS6 octahedra that share corners with two equivalent Eu(1)S7 pentagonal bipyramids, edges with two equivalent Zr(1)S6 octahedra, and edges with four equivalent Eu(1)S7 pentagonal bipyramids. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Eu(1), two equivalent Eu(2), and one Zr(1) atom to form a mixture of distorted corner and edge-sharing SEu4Zr trigonal bipyramids. In the second S site, S(2) is bonded in a distorted see-saw-like geometry to two equivalent Eu(1) and two equivalent Zr(1) atoms. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Eu(1), two equivalent Eu(2), and two equivalent Zr(1) atoms. is represented by the CIF file [CIF]
data_Eu5(ZrS4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.732
_cell_length_b   11.732
_cell_length_c   3.916
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.012
_symmetry_Int_Tables_number   1
_cell_volume   466.781
_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
  Eu  Eu0  1  0.287  0.287  0.000  1.0
  Eu  Eu1  1  0.713  1.000  0.000  1.0
  Eu  Eu2  1  1.000  0.713  0.000  1.0
  Eu  Eu3  1  0.667  0.333  0.000  1.0
  Eu  Eu4  1  0.333  0.667  0.000  1.0
  Zr  Zr5  1  0.675  0.675  0.500  1.0
  Zr  Zr6  1  0.325  1.000  0.500  1.0
  Zr  Zr7  1  1.000  0.325  0.500  1.0
  S  S8  1  0.749  0.196  0.500  1.0
  S  S9  1  0.804  0.552  0.500  1.0
  S  S10  1  0.448  0.251  0.500  1.0
  S  S11  1  0.197  0.749  0.500  1.0
  S  S12  1  0.552  0.804  0.500  1.0
  S  S13  1  0.251  0.448  0.500  1.0
  S  S14  1  0.822  0.822  0.000  1.0
  S  S15  1  0.178  1.000  0.000  1.0
  S  S16  1  1.000  0.178  0.000  1.0
  S  S17  1  0.533  0.533  0.000  1.0
  S  S18  1  0.467  1.000  0.000  1.0
  S  S19  1  1.000  0.467  0.000  1.0
[/CIF]
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