The material structure described by Zr6Fe2O crystallizes in the monoclinic C2/m space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 3-coordinate geometry to three equivalent Fe(1) atoms. In the second Zr site, Zr(2) is bonded in a distorted L-shaped geometry to three equivalent Fe(1) and two equivalent O(1) atoms. In the third Zr site, Zr(3) is bonded in a distorted single-bond geometry to two equivalent Fe(1) and one O(1) atom. Fe(1) is bonded in a 8-coordinate geometry to two equivalent Zr(3), three equivalent Zr(1), and three equivalent Zr(2) atoms. O(1) is bonded to two equivalent Zr(3) and four equivalent Zr(2) atoms to form edge-sharing OZr6 octahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr6Fe2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.979
_cell_length_b   5.979
_cell_length_c   9.189
_cell_angle_alpha   89.654
_cell_angle_beta   89.654
_cell_angle_gamma   32.098
_symmetry_Int_Tables_number   1
_cell_volume   174.564
_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
  Zr  Zr0  1  0.634  0.634  0.044  1.0
  Zr  Zr1  1  0.366  0.366  0.956  1.0
  Zr  Zr2  1  0.634  0.634  0.458  1.0
  Zr  Zr3  1  0.366  0.366  0.542  1.0
  Zr  Zr4  1  0.047  0.047  0.748  1.0
  Zr  Zr5  1  0.953  0.953  0.252  1.0
  Fe  Fe6  1  0.744  0.744  0.749  1.0
  Fe  Fe7  1  0.256  0.256  0.251  1.0
  O  O8  1  0.000  0.000  0.500  1.0
[/CIF]
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The material structure described by Zr6Fe2O crystallizes in the monoclinic C2/m space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 3-coordinate geometry to three equivalent Fe(1) atoms. In the second Zr site, Zr(2) is bonded in a distorted L-shaped geometry to three equivalent Fe(1) and two equivalent O(1) atoms. In the third Zr site, Zr(3) is bonded in a distorted single-bond geometry to two equivalent Fe(1) and one O(1) atom. Fe(1) is bonded in a 8-coordinate geometry to two equivalent Zr(3), three equivalent Zr(1), and three equivalent Zr(2) atoms. O(1) is bonded to two equivalent Zr(3) and four equivalent Zr(2) atoms to form edge-sharing OZr6 octahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr6Fe2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.979
_cell_length_b   5.979
_cell_length_c   9.189
_cell_angle_alpha   89.654
_cell_angle_beta   89.654
_cell_angle_gamma   32.098
_symmetry_Int_Tables_number   1
_cell_volume   174.564
_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
  Zr  Zr0  1  0.634  0.634  0.044  1.0
  Zr  Zr1  1  0.366  0.366  0.956  1.0
  Zr  Zr2  1  0.634  0.634  0.458  1.0
  Zr  Zr3  1  0.366  0.366  0.542  1.0
  Zr  Zr4  1  0.047  0.047  0.748  1.0
  Zr  Zr5  1  0.953  0.953  0.252  1.0
  Fe  Fe6  1  0.744  0.744  0.749  1.0
  Fe  Fe7  1  0.256  0.256  0.251  1.0
  O  O8  1  0.000  0.000  0.500  1.0
[/CIF]
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