The structure described by Ba3Zr2S7 crystallizes in the orthorhombic Cccm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to two equivalent S(1), two equivalent S(3), and five equivalent S(4) atoms. In the second Ba site, Ba(2) is bonded to four equivalent S(1), four equivalent S(2), and four equivalent S(3) 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(4), two equivalent S(1), and two equivalent S(3) 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 0-7°. There are four 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 a mixture of distorted edge, face, and corner-sharing SBa4Zr2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second S site, S(2) is bonded to four equivalent Ba(2) and two equivalent Zr(1) atoms to form a mixture of distorted edge, face, and corner-sharing SBa4Zr2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the third S site, S(3) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Zr(1) atoms to form a mixture of distorted edge, face, and corner-sharing SBa4Zr2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to five equivalent Ba(1) and one Zr(1) atom. is represented by the CIF file [CIF]
data_Ba3Zr2S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.399
_cell_length_b   13.399
_cell_length_c   7.122
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   149.053
_symmetry_Int_Tables_number   1
_cell_volume   657.543
_cell_formula_units_Z   2
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  0.832  0.694  0.000  1.0
  Ba  Ba1  1  0.168  0.306  0.000  1.0
  Ba  Ba2  1  0.306  0.168  0.500  1.0
  Ba  Ba3  1  0.694  0.832  0.500  1.0
  Ba  Ba4  1  0.500  0.000  0.500  1.0
  Ba  Ba5  1  0.000  0.500  0.000  1.0
  Zr  Zr6  1  0.600  0.899  0.000  1.0
  Zr  Zr7  1  0.899  0.600  0.500  1.0
  Zr  Zr8  1  0.400  0.101  0.000  1.0
  Zr  Zr9  1  0.101  0.400  0.500  1.0
  S  S10  1  0.651  0.349  0.750  1.0
  S  S11  1  0.651  0.349  0.250  1.0
  S  S12  1  0.500  0.000  0.000  1.0
  S  S13  1  0.156  0.844  0.750  1.0
  S  S14  1  0.715  0.818  0.000  1.0
  S  S15  1  0.349  0.651  0.250  1.0
  S  S16  1  0.844  0.156  0.250  1.0
  S  S17  1  0.182  0.285  0.500  1.0
  S  S18  1  0.000  0.500  0.500  1.0
  S  S19  1  0.349  0.651  0.750  1.0
  S  S20  1  0.285  0.182  0.000  1.0
  S  S21  1  0.156  0.844  0.250  1.0
  S  S22  1  0.844  0.156  0.750  1.0
  S  S23  1  0.818  0.715  0.500  1.0
[/CIF]
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The structure described by Ba3Zr2S7 crystallizes in the orthorhombic Cccm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to two equivalent S(1), two equivalent S(3), and five equivalent S(4) atoms. In the second Ba site, Ba(2) is bonded to four equivalent S(1), four equivalent S(2), and four equivalent S(3) 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(4), two equivalent S(1), and two equivalent S(3) 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 0-7°. There are four 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 a mixture of distorted edge, face, and corner-sharing SBa4Zr2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second S site, S(2) is bonded to four equivalent Ba(2) and two equivalent Zr(1) atoms to form a mixture of distorted edge, face, and corner-sharing SBa4Zr2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the third S site, S(3) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Zr(1) atoms to form a mixture of distorted edge, face, and corner-sharing SBa4Zr2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to five equivalent Ba(1) and one Zr(1) atom. is represented by the CIF file [CIF]
data_Ba3Zr2S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.399
_cell_length_b   13.399
_cell_length_c   7.122
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   149.053
_symmetry_Int_Tables_number   1
_cell_volume   657.543
_cell_formula_units_Z   2
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  0.832  0.694  0.000  1.0
  Ba  Ba1  1  0.168  0.306  0.000  1.0
  Ba  Ba2  1  0.306  0.168  0.500  1.0
  Ba  Ba3  1  0.694  0.832  0.500  1.0
  Ba  Ba4  1  0.500  0.000  0.500  1.0
  Ba  Ba5  1  0.000  0.500  0.000  1.0
  Zr  Zr6  1  0.600  0.899  0.000  1.0
  Zr  Zr7  1  0.899  0.600  0.500  1.0
  Zr  Zr8  1  0.400  0.101  0.000  1.0
  Zr  Zr9  1  0.101  0.400  0.500  1.0
  S  S10  1  0.651  0.349  0.750  1.0
  S  S11  1  0.651  0.349  0.250  1.0
  S  S12  1  0.500  0.000  0.000  1.0
  S  S13  1  0.156  0.844  0.750  1.0
  S  S14  1  0.715  0.818  0.000  1.0
  S  S15  1  0.349  0.651  0.250  1.0
  S  S16  1  0.844  0.156  0.250  1.0
  S  S17  1  0.182  0.285  0.500  1.0
  S  S18  1  0.000  0.500  0.500  1.0
  S  S19  1  0.349  0.651  0.750  1.0
  S  S20  1  0.285  0.182  0.000  1.0
  S  S21  1  0.156  0.844  0.250  1.0
  S  S22  1  0.844  0.156  0.750  1.0
  S  S23  1  0.818  0.715  0.500  1.0
[/CIF]
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