The crystal structure described by Zr2Fe2F3 crystallizes in the monoclinic Cm space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted single-bond geometry to two equivalent Fe(3) and one F(1) atom. In the second Zr site, Zr(2) is bonded in a distorted bent 120 degrees geometry to one Fe(3), one F(2), and one F(3) atom. In the third Zr site, Zr(3) is bonded in a distorted bent 150 degrees geometry to one Fe(3) and two equivalent F(4) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a linear geometry to one F(2) and one F(3) atom. In the second Fe site, Fe(2) is bonded in a single-bond geometry to one F(1) atom. In the third Fe site, Fe(3) is bonded to one Zr(3), two equivalent Zr(1), and two equivalent Zr(2) atoms to form distorted corner-sharing FeZr5 trigonal bipyramids. There are four inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Zr(1) and one Fe(2) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Zr(2) and one Fe(1) atom. In the third F site, F(3) is bonded in a bent 120 degrees geometry to one Zr(2) and one Fe(1) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to two equivalent Zr(3) atoms. is represented by the CIF file [CIF]
data_Zr2Fe2F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.233
_cell_length_b   9.836
_cell_length_c   8.353
_cell_angle_alpha   74.411
_cell_angle_beta   71.576
_cell_angle_gamma   53.682
_symmetry_Int_Tables_number   1
_cell_volume   264.330
_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
  Zr  Zr0  1  0.449  0.188  0.312  1.0
  Zr  Zr1  1  0.572  0.216  0.705  1.0
  Zr  Zr2  1  0.414  0.795  0.284  1.0
  Zr  Zr3  1  0.483  0.840  0.660  1.0
  Fe  Fe4  1  0.998  0.977  0.998  1.0
  Fe  Fe5  1  0.825  0.548  0.952  1.0
  Fe  Fe6  1  0.041  0.054  0.446  1.0
  Fe  Fe7  1  0.948  0.502  0.523  1.0
  F  F8  1  0.235  0.388  0.112  1.0
  F  F9  1  0.328  0.599  0.356  1.0
  F  F10  1  0.237  0.144  0.901  1.0
  F  F11  1  0.603  0.417  0.705  1.0
  F  F12  1  0.847  0.795  0.083  1.0
  F  F13  1  0.018  0.785  0.715  1.0
[/CIF]
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The crystal structure described by Zr2Fe2F3 crystallizes in the monoclinic Cm space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted single-bond geometry to two equivalent Fe(3) and one F(1) atom. In the second Zr site, Zr(2) is bonded in a distorted bent 120 degrees geometry to one Fe(3), one F(2), and one F(3) atom. In the third Zr site, Zr(3) is bonded in a distorted bent 150 degrees geometry to one Fe(3) and two equivalent F(4) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a linear geometry to one F(2) and one F(3) atom. In the second Fe site, Fe(2) is bonded in a single-bond geometry to one F(1) atom. In the third Fe site, Fe(3) is bonded to one Zr(3), two equivalent Zr(1), and two equivalent Zr(2) atoms to form distorted corner-sharing FeZr5 trigonal bipyramids. There are four inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Zr(1) and one Fe(2) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Zr(2) and one Fe(1) atom. In the third F site, F(3) is bonded in a bent 120 degrees geometry to one Zr(2) and one Fe(1) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to two equivalent Zr(3) atoms. is represented by the CIF file [CIF]
data_Zr2Fe2F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.233
_cell_length_b   9.836
_cell_length_c   8.353
_cell_angle_alpha   74.411
_cell_angle_beta   71.576
_cell_angle_gamma   53.682
_symmetry_Int_Tables_number   1
_cell_volume   264.330
_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
  Zr  Zr0  1  0.449  0.188  0.312  1.0
  Zr  Zr1  1  0.572  0.216  0.705  1.0
  Zr  Zr2  1  0.414  0.795  0.284  1.0
  Zr  Zr3  1  0.483  0.840  0.660  1.0
  Fe  Fe4  1  0.998  0.977  0.998  1.0
  Fe  Fe5  1  0.825  0.548  0.952  1.0
  Fe  Fe6  1  0.041  0.054  0.446  1.0
  Fe  Fe7  1  0.948  0.502  0.523  1.0
  F  F8  1  0.235  0.388  0.112  1.0
  F  F9  1  0.328  0.599  0.356  1.0
  F  F10  1  0.237  0.144  0.901  1.0
  F  F11  1  0.603  0.417  0.705  1.0
  F  F12  1  0.847  0.795  0.083  1.0
  F  F13  1  0.018  0.785  0.715  1.0
[/CIF]
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