The material described by Cr3Zn2O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form edge-sharing CrO6 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form edge-sharing CrO6 octahedra. Zn(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), and four equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Cr(2) and one Zn(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Cr(1), two equivalent Cr(2), and one Zn(1) atom. In the third O site, O(3) is bonded to one Cr(1), one Cr(2), and two equivalent Zn(1) atoms to form a mixture of distorted edge and corner-sharing OZn2Cr2 tetrahedra. is represented by the CIF file [CIF]
data_Zn2Cr3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.951
_cell_length_b   5.951
_cell_length_c   4.973
_cell_angle_alpha   71.239
_cell_angle_beta   71.239
_cell_angle_gamma   59.119
_symmetry_Int_Tables_number   1
_cell_volume   140.430
_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
  Zn  Zn0  1  0.717  0.717  0.342  1.0
  Zn  Zn1  1  0.283  0.283  0.658  1.0
  Cr  Cr2  1  0.000  0.000  0.500  1.0
  Cr  Cr3  1  0.740  0.260  0.000  1.0
  Cr  Cr4  1  0.260  0.740  0.000  1.0
  O  O5  1  0.396  0.396  0.925  1.0
  O  O6  1  0.604  0.604  0.075  1.0
  O  O7  1  0.892  0.892  0.925  1.0
  O  O8  1  0.108  0.108  0.075  1.0
  O  O9  1  0.339  0.886  0.590  1.0
  O  O10  1  0.886  0.339  0.590  1.0
  O  O11  1  0.114  0.661  0.410  1.0
  O  O12  1  0.661  0.114  0.410  1.0
[/CIF]
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The material described by Cr3Zn2O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form edge-sharing CrO6 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form edge-sharing CrO6 octahedra. Zn(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), and four equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Cr(2) and one Zn(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Cr(1), two equivalent Cr(2), and one Zn(1) atom. In the third O site, O(3) is bonded to one Cr(1), one Cr(2), and two equivalent Zn(1) atoms to form a mixture of distorted edge and corner-sharing OZn2Cr2 tetrahedra. is represented by the CIF file [CIF]
data_Zn2Cr3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.951
_cell_length_b   5.951
_cell_length_c   4.973
_cell_angle_alpha   71.239
_cell_angle_beta   71.239
_cell_angle_gamma   59.119
_symmetry_Int_Tables_number   1
_cell_volume   140.430
_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
  Zn  Zn0  1  0.717  0.717  0.342  1.0
  Zn  Zn1  1  0.283  0.283  0.658  1.0
  Cr  Cr2  1  0.000  0.000  0.500  1.0
  Cr  Cr3  1  0.740  0.260  0.000  1.0
  Cr  Cr4  1  0.260  0.740  0.000  1.0
  O  O5  1  0.396  0.396  0.925  1.0
  O  O6  1  0.604  0.604  0.075  1.0
  O  O7  1  0.892  0.892  0.925  1.0
  O  O8  1  0.108  0.108  0.075  1.0
  O  O9  1  0.339  0.886  0.590  1.0
  O  O10  1  0.886  0.339  0.590  1.0
  O  O11  1  0.114  0.661  0.410  1.0
  O  O12  1  0.661  0.114  0.410  1.0
[/CIF]
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