The material structure described by NaYZrS4 crystallizes in the monoclinic P2/m space group. Na(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form NaS6 octahedra that share corners with six equivalent Zr(1)S6 octahedra, edges with two equivalent Na(1)S6 octahedra, edges with two equivalent Zr(1)S6 octahedra, and edges with four equivalent Y(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. Y(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form YS6 octahedra that share edges with two equivalent Y(1)S6 octahedra, edges with four equivalent Na(1)S6 octahedra, and edges with four equivalent Zr(1)S6 octahedra. Zr(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form ZrS6 octahedra that share corners with six equivalent Na(1)S6 octahedra, edges with two equivalent Na(1)S6 octahedra, edges with two equivalent Zr(1)S6 octahedra, and edges with four equivalent Y(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Na(1), one Y(1), and two equivalent Zr(1) atoms to form a mixture of corner and edge-sharing SNa2YZr2 square pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Na(1), two equivalent Y(1), and one Zr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaYZrS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.869
_cell_length_b   6.597
_cell_length_c   7.042
_cell_angle_alpha   72.263
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   171.187
_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
  Na  Na0  1  0.000  0.500  0.500  1.0
  Y  Y1  1  0.500  0.500  0.000  1.0
  Zr  Zr2  1  0.000  0.000  0.000  1.0
  S  S3  1  0.500  0.777  0.221  1.0
  S  S4  1  0.000  0.243  0.220  1.0
  S  S5  1  0.500  0.223  0.779  1.0
  S  S6  1  0.000  0.757  0.780  1.0
[/CIF]
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The material structure described by NaYZrS4 crystallizes in the monoclinic P2/m space group. Na(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form NaS6 octahedra that share corners with six equivalent Zr(1)S6 octahedra, edges with two equivalent Na(1)S6 octahedra, edges with two equivalent Zr(1)S6 octahedra, and edges with four equivalent Y(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. Y(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form YS6 octahedra that share edges with two equivalent Y(1)S6 octahedra, edges with four equivalent Na(1)S6 octahedra, and edges with four equivalent Zr(1)S6 octahedra. Zr(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form ZrS6 octahedra that share corners with six equivalent Na(1)S6 octahedra, edges with two equivalent Na(1)S6 octahedra, edges with two equivalent Zr(1)S6 octahedra, and edges with four equivalent Y(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Na(1), one Y(1), and two equivalent Zr(1) atoms to form a mixture of corner and edge-sharing SNa2YZr2 square pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Na(1), two equivalent Y(1), and one Zr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaYZrS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.869
_cell_length_b   6.597
_cell_length_c   7.042
_cell_angle_alpha   72.263
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   171.187
_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
  Na  Na0  1  0.000  0.500  0.500  1.0
  Y  Y1  1  0.500  0.500  0.000  1.0
  Zr  Zr2  1  0.000  0.000  0.000  1.0
  S  S3  1  0.500  0.777  0.221  1.0
  S  S4  1  0.000  0.243  0.220  1.0
  S  S5  1  0.500  0.223  0.779  1.0
  S  S6  1  0.000  0.757  0.780  1.0
[/CIF]
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