The material described by La2ZrS5 crystallizes in the orthorhombic Pnma space group. La(1) is bonded in a 9-coordinate geometry to two equivalent S(1), two equivalent S(3), two equivalent S(4), and three equivalent S(2) atoms. Zr(1) is bonded to one S(1), one S(3), one S(4), and four equivalent S(2) atoms to form distorted edge-sharing ZrS7 pentagonal bipyramids. There are four inequivalent S sites. In the first S site, S(1) is bonded to four equivalent La(1) and one Zr(1) atom to form a mixture of distorted face, corner, and edge-sharing SLa4Zr trigonal bipyramids. In the second S site, S(2) is bonded in a 5-coordinate geometry to three equivalent La(1) and two equivalent Zr(1) atoms. In the third S site, S(3) is bonded to four equivalent La(1) and one Zr(1) atom to form a mixture of distorted corner and edge-sharing SLa4Zr trigonal bipyramids. In the fourth S site, S(4) is bonded to four equivalent La(1) and one Zr(1) atom to form a mixture of face, corner, and edge-sharing SLa4Zr trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_La2ZrS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.437
_cell_length_b   8.230
_cell_length_c   11.573
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   708.356
_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
  La  La0  1  0.555  0.001  0.328  1.0
  La  La1  1  0.945  0.499  0.828  1.0
  La  La2  1  0.445  0.501  0.672  1.0
  La  La3  1  0.055  0.999  0.172  1.0
  La  La4  1  0.445  0.999  0.672  1.0
  La  La5  1  0.055  0.501  0.172  1.0
  La  La6  1  0.555  0.499  0.328  1.0
  La  La7  1  0.945  0.001  0.828  1.0
  Zr  Zr8  1  0.573  0.750  0.010  1.0
  Zr  Zr9  1  0.927  0.750  0.510  1.0
  Zr  Zr10  1  0.427  0.250  0.990  1.0
  Zr  Zr11  1  0.073  0.250  0.490  1.0
  S  S12  1  0.839  0.750  0.293  1.0
  S  S13  1  0.661  0.750  0.793  1.0
  S  S14  1  0.161  0.250  0.707  1.0
  S  S15  1  0.339  0.250  0.207  1.0
  S  S16  1  0.675  0.034  0.076  1.0
  S  S17  1  0.825  0.466  0.576  1.0
  S  S18  1  0.325  0.534  0.924  1.0
  S  S19  1  0.175  0.966  0.424  1.0
  S  S20  1  0.325  0.966  0.924  1.0
  S  S21  1  0.175  0.534  0.424  1.0
  S  S22  1  0.675  0.466  0.076  1.0
  S  S23  1  0.825  0.034  0.576  1.0
  S  S24  1  0.358  0.750  0.191  1.0
  S  S25  1  0.142  0.750  0.691  1.0
  S  S26  1  0.642  0.250  0.809  1.0
  S  S27  1  0.858  0.250  0.309  1.0
  S  S28  1  0.941  0.750  0.004  1.0
  S  S29  1  0.559  0.750  0.504  1.0
  S  S30  1  0.059  0.250  0.996  1.0
  S  S31  1  0.441  0.250  0.496  1.0
[/CIF]
.
The material described by La2ZrS5 crystallizes in the orthorhombic Pnma space group. La(1) is bonded in a 9-coordinate geometry to two equivalent S(1), two equivalent S(3), two equivalent S(4), and three equivalent S(2) atoms. Zr(1) is bonded to one S(1), one S(3), one S(4), and four equivalent S(2) atoms to form distorted edge-sharing ZrS7 pentagonal bipyramids. There are four inequivalent S sites. In the first S site, S(1) is bonded to four equivalent La(1) and one Zr(1) atom to form a mixture of distorted face, corner, and edge-sharing SLa4Zr trigonal bipyramids. In the second S site, S(2) is bonded in a 5-coordinate geometry to three equivalent La(1) and two equivalent Zr(1) atoms. In the third S site, S(3) is bonded to four equivalent La(1) and one Zr(1) atom to form a mixture of distorted corner and edge-sharing SLa4Zr trigonal bipyramids. In the fourth S site, S(4) is bonded to four equivalent La(1) and one Zr(1) atom to form a mixture of face, corner, and edge-sharing SLa4Zr trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_La2ZrS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.437
_cell_length_b   8.230
_cell_length_c   11.573
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   708.356
_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
  La  La0  1  0.555  0.001  0.328  1.0
  La  La1  1  0.945  0.499  0.828  1.0
  La  La2  1  0.445  0.501  0.672  1.0
  La  La3  1  0.055  0.999  0.172  1.0
  La  La4  1  0.445  0.999  0.672  1.0
  La  La5  1  0.055  0.501  0.172  1.0
  La  La6  1  0.555  0.499  0.328  1.0
  La  La7  1  0.945  0.001  0.828  1.0
  Zr  Zr8  1  0.573  0.750  0.010  1.0
  Zr  Zr9  1  0.927  0.750  0.510  1.0
  Zr  Zr10  1  0.427  0.250  0.990  1.0
  Zr  Zr11  1  0.073  0.250  0.490  1.0
  S  S12  1  0.839  0.750  0.293  1.0
  S  S13  1  0.661  0.750  0.793  1.0
  S  S14  1  0.161  0.250  0.707  1.0
  S  S15  1  0.339  0.250  0.207  1.0
  S  S16  1  0.675  0.034  0.076  1.0
  S  S17  1  0.825  0.466  0.576  1.0
  S  S18  1  0.325  0.534  0.924  1.0
  S  S19  1  0.175  0.966  0.424  1.0
  S  S20  1  0.325  0.966  0.924  1.0
  S  S21  1  0.175  0.534  0.424  1.0
  S  S22  1  0.675  0.466  0.076  1.0
  S  S23  1  0.825  0.034  0.576  1.0
  S  S24  1  0.358  0.750  0.191  1.0
  S  S25  1  0.142  0.750  0.691  1.0
  S  S26  1  0.642  0.250  0.809  1.0
  S  S27  1  0.858  0.250  0.309  1.0
  S  S28  1  0.941  0.750  0.004  1.0
  S  S29  1  0.559  0.750  0.504  1.0
  S  S30  1  0.059  0.250  0.996  1.0
  S  S31  1  0.441  0.250  0.496  1.0
[/CIF]
.