The compound described by Zn2O3F is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent F(1) atoms to form ZnO4F2 octahedra that share corners with four equivalent Zn(2)O5F octahedra, edges with two equivalent Zn(1)O4F2 octahedra, and edges with two equivalent Zn(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 52-57°. In the second Zn site, Zn(2) is bonded to one O(2), two equivalent O(1), two equivalent O(3), and one F(1) atom to form ZnO5F octahedra that share corners with four equivalent Zn(1)O4F2 octahedra, edges with two equivalent Zn(1)O4F2 octahedra, and edges with two equivalent Zn(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 52-57°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one Zn(1) and two equivalent Zn(2) atoms. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Zn(2) and two equivalent Zn(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Zn(1) and two equivalent Zn(2) atoms. F(1) is bonded in a distorted trigonal planar geometry to one Zn(2) and two equivalent Zn(1) atoms. is represented by the CIF card [CIF]
data_Zn2O3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.111
_cell_length_b   4.623
_cell_length_c   10.295
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   148.089
_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
  Zn  Zn0  1  0.000  0.268  0.358  1.0
  Zn  Zn1  1  0.500  0.182  0.636  1.0
  Zn  Zn2  1  0.500  0.818  0.136  1.0
  Zn  Zn3  1  0.000  0.732  0.858  1.0
  O  O4  1  0.000  0.405  0.546  1.0
  O  O5  1  0.500  0.052  0.444  1.0
  O  O6  1  0.500  0.948  0.944  1.0
  O  O7  1  0.000  0.595  0.046  1.0
  O  O8  1  0.000  0.051  0.197  1.0
  O  O9  1  0.000  0.949  0.697  1.0
  F  F10  1  0.500  0.459  0.794  1.0
  F  F11  1  0.500  0.541  0.294  1.0
[/CIF]
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The compound described by Zn2O3F is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent F(1) atoms to form ZnO4F2 octahedra that share corners with four equivalent Zn(2)O5F octahedra, edges with two equivalent Zn(1)O4F2 octahedra, and edges with two equivalent Zn(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 52-57°. In the second Zn site, Zn(2) is bonded to one O(2), two equivalent O(1), two equivalent O(3), and one F(1) atom to form ZnO5F octahedra that share corners with four equivalent Zn(1)O4F2 octahedra, edges with two equivalent Zn(1)O4F2 octahedra, and edges with two equivalent Zn(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 52-57°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one Zn(1) and two equivalent Zn(2) atoms. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Zn(2) and two equivalent Zn(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Zn(1) and two equivalent Zn(2) atoms. F(1) is bonded in a distorted trigonal planar geometry to one Zn(2) and two equivalent Zn(1) atoms. is represented by the CIF card [CIF]
data_Zn2O3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.111
_cell_length_b   4.623
_cell_length_c   10.295
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   148.089
_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
  Zn  Zn0  1  0.000  0.268  0.358  1.0
  Zn  Zn1  1  0.500  0.182  0.636  1.0
  Zn  Zn2  1  0.500  0.818  0.136  1.0
  Zn  Zn3  1  0.000  0.732  0.858  1.0
  O  O4  1  0.000  0.405  0.546  1.0
  O  O5  1  0.500  0.052  0.444  1.0
  O  O6  1  0.500  0.948  0.944  1.0
  O  O7  1  0.000  0.595  0.046  1.0
  O  O8  1  0.000  0.051  0.197  1.0
  O  O9  1  0.000  0.949  0.697  1.0
  F  F10  1  0.500  0.459  0.794  1.0
  F  F11  1  0.500  0.541  0.294  1.0
[/CIF]
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