The crystal structure described by Ba3Zr2S7 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to four equivalent S(1) and five equivalent S(3) atoms. In the second Ba site, Ba(2) is bonded to four equivalent S(2) and eight equivalent S(1) atoms to form BaS12 cuboctahedra that share corners with four equivalent Ba(2)S12 cuboctahedra, faces with four equivalent Ba(2)S12 cuboctahedra, and faces with eight equivalent Zr(1)S6 octahedra. Zr(1) is bonded to one S(2), one S(3), and four equivalent S(1) atoms to form ZrS6 octahedra that share corners with five equivalent Zr(1)S6 octahedra and faces with four equivalent Ba(2)S12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Zr(1) atoms to form distorted SBa4Zr2 octahedra that share corners with four equivalent S(2)Ba4Zr2 octahedra, corners with six equivalent S(3)Ba5Zr octahedra, corners with eight equivalent S(1)Ba4Zr2 octahedra, edges with three equivalent S(1)Ba4Zr2 octahedra, faces with two equivalent S(2)Ba4Zr2 octahedra, faces with two equivalent S(3)Ba5Zr octahedra, and faces with four equivalent S(1)Ba4Zr2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the second S site, S(2) is bonded to four equivalent Ba(2) and two equivalent Zr(1) atoms to form distorted SBa4Zr2 octahedra that share corners with two equivalent S(3)Ba5Zr octahedra, corners with four equivalent S(2)Ba4Zr2 octahedra, corners with sixteen equivalent S(1)Ba4Zr2 octahedra, edges with four equivalent S(2)Ba4Zr2 octahedra, and faces with eight equivalent S(1)Ba4Zr2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the third S site, S(3) is bonded to five equivalent Ba(1) and one Zr(1) atom to form distorted SBa5Zr octahedra that share  a cornercorner with one S(2)Ba4Zr2 octahedra, corners with four equivalent S(3)Ba5Zr octahedra, corners with twelve equivalent S(1)Ba4Zr2 octahedra, edges with eight equivalent S(3)Ba5Zr octahedra, and faces with four equivalent S(1)Ba4Zr2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. is represented by the CIF file [CIF]
data_Ba3Zr2S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.017
_cell_length_b   5.017
_cell_length_c   13.382
_cell_angle_alpha   100.807
_cell_angle_beta   100.807
_cell_angle_gamma   89.993
_symmetry_Int_Tables_number   1
_cell_volume   324.835
_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
  Ba  Ba0  1  0.181  0.181  0.862  1.0
  Ba  Ba1  1  0.819  0.819  0.138  1.0
  Ba  Ba2  1  0.000  0.000  0.500  1.0
  S  S3  1  0.596  0.096  0.692  1.0
  S  S4  1  0.096  0.596  0.692  1.0
  S  S5  1  0.500  0.500  0.500  1.0
  S  S6  1  0.302  0.302  0.105  1.0
  S  S7  1  0.404  0.904  0.308  1.0
  S  S8  1  0.904  0.404  0.308  1.0
  S  S9  1  0.698  0.698  0.895  1.0
  Zr  Zr10  1  0.400  0.400  0.300  1.0
  Zr  Zr11  1  0.600  0.600  0.700  1.0
[/CIF]
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The crystal structure described by Ba3Zr2S7 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to four equivalent S(1) and five equivalent S(3) atoms. In the second Ba site, Ba(2) is bonded to four equivalent S(2) and eight equivalent S(1) atoms to form BaS12 cuboctahedra that share corners with four equivalent Ba(2)S12 cuboctahedra, faces with four equivalent Ba(2)S12 cuboctahedra, and faces with eight equivalent Zr(1)S6 octahedra. Zr(1) is bonded to one S(2), one S(3), and four equivalent S(1) atoms to form ZrS6 octahedra that share corners with five equivalent Zr(1)S6 octahedra and faces with four equivalent Ba(2)S12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Zr(1) atoms to form distorted SBa4Zr2 octahedra that share corners with four equivalent S(2)Ba4Zr2 octahedra, corners with six equivalent S(3)Ba5Zr octahedra, corners with eight equivalent S(1)Ba4Zr2 octahedra, edges with three equivalent S(1)Ba4Zr2 octahedra, faces with two equivalent S(2)Ba4Zr2 octahedra, faces with two equivalent S(3)Ba5Zr octahedra, and faces with four equivalent S(1)Ba4Zr2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the second S site, S(2) is bonded to four equivalent Ba(2) and two equivalent Zr(1) atoms to form distorted SBa4Zr2 octahedra that share corners with two equivalent S(3)Ba5Zr octahedra, corners with four equivalent S(2)Ba4Zr2 octahedra, corners with sixteen equivalent S(1)Ba4Zr2 octahedra, edges with four equivalent S(2)Ba4Zr2 octahedra, and faces with eight equivalent S(1)Ba4Zr2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the third S site, S(3) is bonded to five equivalent Ba(1) and one Zr(1) atom to form distorted SBa5Zr octahedra that share  a cornercorner with one S(2)Ba4Zr2 octahedra, corners with four equivalent S(3)Ba5Zr octahedra, corners with twelve equivalent S(1)Ba4Zr2 octahedra, edges with eight equivalent S(3)Ba5Zr octahedra, and faces with four equivalent S(1)Ba4Zr2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. is represented by the CIF file [CIF]
data_Ba3Zr2S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.017
_cell_length_b   5.017
_cell_length_c   13.382
_cell_angle_alpha   100.807
_cell_angle_beta   100.807
_cell_angle_gamma   89.993
_symmetry_Int_Tables_number   1
_cell_volume   324.835
_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
  Ba  Ba0  1  0.181  0.181  0.862  1.0
  Ba  Ba1  1  0.819  0.819  0.138  1.0
  Ba  Ba2  1  0.000  0.000  0.500  1.0
  S  S3  1  0.596  0.096  0.692  1.0
  S  S4  1  0.096  0.596  0.692  1.0
  S  S5  1  0.500  0.500  0.500  1.0
  S  S6  1  0.302  0.302  0.105  1.0
  S  S7  1  0.404  0.904  0.308  1.0
  S  S8  1  0.904  0.404  0.308  1.0
  S  S9  1  0.698  0.698  0.895  1.0
  Zr  Zr10  1  0.400  0.400  0.300  1.0
  Zr  Zr11  1  0.600  0.600  0.700  1.0
[/CIF]
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