The material described by Ba2ZrS4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded in a 9-coordinate geometry to four equivalent S(1) and five equivalent S(2) atoms. Zr(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form corner-sharing ZrS6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent S sites. In the first S site, S(2) is bonded to five equivalent Ba(1) and one Zr(1) atom to form distorted SBa5Zr octahedra that share corners with five equivalent S(2)Ba5Zr octahedra, corners with twelve equivalent S(1)Ba4Zr2 octahedra, edges with eight equivalent S(2)Ba5Zr octahedra, and faces with four equivalent S(1)Ba4Zr2 octahedra. The corner-sharing octahedral tilt angles range from 0-54°. In the second S site, S(1) is bonded to four equivalent Ba(1) and two equivalent Zr(1) atoms to form distorted SBa4Zr2 octahedra that share corners with two equivalent S(1)Ba4Zr2 octahedra, corners with twelve equivalent S(2)Ba5Zr octahedra, edges with two equivalent S(1)Ba4Zr2 octahedra, faces with four equivalent S(1)Ba4Zr2 octahedra, and faces with four equivalent S(2)Ba5Zr octahedra. The corner-sharing octahedral tilt angles range from 0-54°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2ZrS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.989
_cell_length_b   4.989
_cell_length_c   8.689
_cell_angle_alpha   106.685
_cell_angle_beta   106.685
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   197.653
_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  0.642  0.642  0.284  1.0
  Ba  Ba1  1  0.358  0.358  0.716  1.0
  Zr  Zr2  1  0.000  0.000  0.000  1.0
  S  S3  1  0.000  0.500  0.000  1.0
  S  S4  1  0.500  0.000  0.000  1.0
  S  S5  1  0.837  0.837  0.675  1.0
  S  S6  1  0.163  0.163  0.325  1.0
[/CIF]
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The material described by Ba2ZrS4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded in a 9-coordinate geometry to four equivalent S(1) and five equivalent S(2) atoms. Zr(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form corner-sharing ZrS6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent S sites. In the first S site, S(2) is bonded to five equivalent Ba(1) and one Zr(1) atom to form distorted SBa5Zr octahedra that share corners with five equivalent S(2)Ba5Zr octahedra, corners with twelve equivalent S(1)Ba4Zr2 octahedra, edges with eight equivalent S(2)Ba5Zr octahedra, and faces with four equivalent S(1)Ba4Zr2 octahedra. The corner-sharing octahedral tilt angles range from 0-54°. In the second S site, S(1) is bonded to four equivalent Ba(1) and two equivalent Zr(1) atoms to form distorted SBa4Zr2 octahedra that share corners with two equivalent S(1)Ba4Zr2 octahedra, corners with twelve equivalent S(2)Ba5Zr octahedra, edges with two equivalent S(1)Ba4Zr2 octahedra, faces with four equivalent S(1)Ba4Zr2 octahedra, and faces with four equivalent S(2)Ba5Zr octahedra. The corner-sharing octahedral tilt angles range from 0-54°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2ZrS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.989
_cell_length_b   4.989
_cell_length_c   8.689
_cell_angle_alpha   106.685
_cell_angle_beta   106.685
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   197.653
_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  0.642  0.642  0.284  1.0
  Ba  Ba1  1  0.358  0.358  0.716  1.0
  Zr  Zr2  1  0.000  0.000  0.000  1.0
  S  S3  1  0.000  0.500  0.000  1.0
  S  S4  1  0.500  0.000  0.000  1.0
  S  S5  1  0.837  0.837  0.675  1.0
  S  S6  1  0.163  0.163  0.325  1.0
[/CIF]
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