The material structure described by Ba3Zr2S7 crystallizes in the tetragonal P4_2/mnm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 12-coordinate geometry to two equivalent S(2), two equivalent S(4), four equivalent S(1), and four equivalent S(5) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one S(2), one S(4), two equivalent S(1), and three equivalent S(3) atoms. Zr(1) is bonded to one S(2), one S(3), one S(4), one S(5), and two equivalent S(1) atoms to form corner-sharing ZrS6 octahedra. The corner-sharing octahedral tilt angles range from 5-19°. There are five inequivalent S sites. In the first S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ba(2) and one Zr(1) atom. In the second S site, S(4) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Zr(1) atoms to form a mixture of distorted edge, corner, and face-sharing SBa4Zr2 octahedra. The corner-sharing octahedral tilt angles are 64°. In the third S site, S(5) is bonded in a 4-coordinate geometry to four equivalent Ba(1) and two equivalent Zr(1) atoms. In the fourth S site, S(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Zr(1) atoms to form a mixture of distorted edge, corner, and face-sharing SBa4Zr2 octahedra. The corner-sharing octahedral tilt angles range from 1-64°. In the fifth S site, S(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Zr(1) atoms. is represented by the CIF card [CIF]
data_Ba3Zr2S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.128
_cell_length_b   7.128
_cell_length_c   25.585
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1299.912
_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
  Ba  Ba0  1  0.253  0.747  0.500  1.0
  Ba  Ba1  1  0.753  0.753  0.000  1.0
  Ba  Ba2  1  0.247  0.247  0.000  1.0
  Ba  Ba3  1  0.747  0.253  0.500  1.0
  Ba  Ba4  1  0.762  0.238  0.682  1.0
  Ba  Ba5  1  0.238  0.762  0.682  1.0
  Ba  Ba6  1  0.238  0.762  0.318  1.0
  Ba  Ba7  1  0.738  0.738  0.182  1.0
  Ba  Ba8  1  0.262  0.262  0.182  1.0
  Ba  Ba9  1  0.738  0.738  0.818  1.0
  Ba  Ba10  1  0.262  0.262  0.818  1.0
  Ba  Ba11  1  0.762  0.238  0.318  1.0
  Zr  Zr12  1  0.749  0.749  0.600  1.0
  Zr  Zr13  1  0.251  0.251  0.600  1.0
  Zr  Zr14  1  0.749  0.749  0.400  1.0
  Zr  Zr15  1  0.249  0.751  0.100  1.0
  Zr  Zr16  1  0.751  0.249  0.100  1.0
  Zr  Zr17  1  0.751  0.249  0.900  1.0
  Zr  Zr18  1  0.249  0.751  0.900  1.0
  Zr  Zr19  1  0.251  0.251  0.400  1.0
  S  S20  1  0.000  0.500  0.404  1.0
  S  S21  1  0.000  0.500  0.904  1.0
  S  S22  1  0.500  0.000  0.096  1.0
  S  S23  1  0.500  0.000  0.596  1.0
  S  S24  1  0.000  0.500  0.596  1.0
  S  S25  1  0.000  0.500  0.096  1.0
  S  S26  1  0.500  0.000  0.904  1.0
  S  S27  1  0.500  0.000  0.404  1.0
  S  S28  1  0.500  0.500  0.610  1.0
  S  S29  1  0.000  0.000  0.110  1.0
  S  S30  1  0.000  0.000  0.890  1.0
  S  S31  1  0.500  0.500  0.390  1.0
  S  S32  1  0.781  0.781  0.697  1.0
  S  S33  1  0.219  0.219  0.697  1.0
  S  S34  1  0.781  0.781  0.303  1.0
  S  S35  1  0.281  0.719  0.197  1.0
  S  S36  1  0.719  0.281  0.197  1.0
  S  S37  1  0.719  0.281  0.803  1.0
  S  S38  1  0.281  0.719  0.803  1.0
  S  S39  1  0.219  0.219  0.303  1.0
  S  S40  1  0.000  0.000  0.417  1.0
  S  S41  1  0.500  0.500  0.917  1.0
  S  S42  1  0.500  0.500  0.083  1.0
  S  S43  1  0.000  0.000  0.583  1.0
  S  S44  1  0.290  0.290  0.500  1.0
  S  S45  1  0.210  0.790  0.000  1.0
  S  S46  1  0.790  0.210  0.000  1.0
  S  S47  1  0.710  0.710  0.500  1.0
[/CIF]
.
The material structure described by Ba3Zr2S7 crystallizes in the tetragonal P4_2/mnm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 12-coordinate geometry to two equivalent S(2), two equivalent S(4), four equivalent S(1), and four equivalent S(5) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one S(2), one S(4), two equivalent S(1), and three equivalent S(3) atoms. Zr(1) is bonded to one S(2), one S(3), one S(4), one S(5), and two equivalent S(1) atoms to form corner-sharing ZrS6 octahedra. The corner-sharing octahedral tilt angles range from 5-19°. There are five inequivalent S sites. In the first S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ba(2) and one Zr(1) atom. In the second S site, S(4) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Zr(1) atoms to form a mixture of distorted edge, corner, and face-sharing SBa4Zr2 octahedra. The corner-sharing octahedral tilt angles are 64°. In the third S site, S(5) is bonded in a 4-coordinate geometry to four equivalent Ba(1) and two equivalent Zr(1) atoms. In the fourth S site, S(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Zr(1) atoms to form a mixture of distorted edge, corner, and face-sharing SBa4Zr2 octahedra. The corner-sharing octahedral tilt angles range from 1-64°. In the fifth S site, S(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Zr(1) atoms. is represented by the CIF card [CIF]
data_Ba3Zr2S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.128
_cell_length_b   7.128
_cell_length_c   25.585
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1299.912
_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
  Ba  Ba0  1  0.253  0.747  0.500  1.0
  Ba  Ba1  1  0.753  0.753  0.000  1.0
  Ba  Ba2  1  0.247  0.247  0.000  1.0
  Ba  Ba3  1  0.747  0.253  0.500  1.0
  Ba  Ba4  1  0.762  0.238  0.682  1.0
  Ba  Ba5  1  0.238  0.762  0.682  1.0
  Ba  Ba6  1  0.238  0.762  0.318  1.0
  Ba  Ba7  1  0.738  0.738  0.182  1.0
  Ba  Ba8  1  0.262  0.262  0.182  1.0
  Ba  Ba9  1  0.738  0.738  0.818  1.0
  Ba  Ba10  1  0.262  0.262  0.818  1.0
  Ba  Ba11  1  0.762  0.238  0.318  1.0
  Zr  Zr12  1  0.749  0.749  0.600  1.0
  Zr  Zr13  1  0.251  0.251  0.600  1.0
  Zr  Zr14  1  0.749  0.749  0.400  1.0
  Zr  Zr15  1  0.249  0.751  0.100  1.0
  Zr  Zr16  1  0.751  0.249  0.100  1.0
  Zr  Zr17  1  0.751  0.249  0.900  1.0
  Zr  Zr18  1  0.249  0.751  0.900  1.0
  Zr  Zr19  1  0.251  0.251  0.400  1.0
  S  S20  1  0.000  0.500  0.404  1.0
  S  S21  1  0.000  0.500  0.904  1.0
  S  S22  1  0.500  0.000  0.096  1.0
  S  S23  1  0.500  0.000  0.596  1.0
  S  S24  1  0.000  0.500  0.596  1.0
  S  S25  1  0.000  0.500  0.096  1.0
  S  S26  1  0.500  0.000  0.904  1.0
  S  S27  1  0.500  0.000  0.404  1.0
  S  S28  1  0.500  0.500  0.610  1.0
  S  S29  1  0.000  0.000  0.110  1.0
  S  S30  1  0.000  0.000  0.890  1.0
  S  S31  1  0.500  0.500  0.390  1.0
  S  S32  1  0.781  0.781  0.697  1.0
  S  S33  1  0.219  0.219  0.697  1.0
  S  S34  1  0.781  0.781  0.303  1.0
  S  S35  1  0.281  0.719  0.197  1.0
  S  S36  1  0.719  0.281  0.197  1.0
  S  S37  1  0.719  0.281  0.803  1.0
  S  S38  1  0.281  0.719  0.803  1.0
  S  S39  1  0.219  0.219  0.303  1.0
  S  S40  1  0.000  0.000  0.417  1.0
  S  S41  1  0.500  0.500  0.917  1.0
  S  S42  1  0.500  0.500  0.083  1.0
  S  S43  1  0.000  0.000  0.583  1.0
  S  S44  1  0.290  0.290  0.500  1.0
  S  S45  1  0.210  0.790  0.000  1.0
  S  S46  1  0.790  0.210  0.000  1.0
  S  S47  1  0.710  0.710  0.500  1.0
[/CIF]
.