The compound described by Ba2Zn2F7Cl crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to three equivalent Cl(1), two equivalent F(4), and four equivalent F(2) atoms. In the second Ba site, Ba(2) is bonded in a 12-coordinate geometry to two equivalent F(2), two equivalent F(3), four equivalent F(1), and four equivalent F(4) atoms. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one Cl(1), one F(3), two equivalent F(1), and two equivalent F(4) atoms to form distorted corner-sharing ZnClF5 octahedra. The corner-sharing octahedral tilt angles range from 20-32°. In the second Zn site, Zn(2) is bonded to one Cl(1), one F(3), two equivalent F(1), and two equivalent F(2) atoms to form corner-sharing ZnClF5 octahedra. The corner-sharing octahedral tilt angles range from 20-32°. Cl(1) is bonded in a 5-coordinate geometry to three equivalent Ba(1), one Zn(1), and one Zn(2) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(2), one Zn(1), and one Zn(2) atom. In the second F site, F(2) is bonded to one Ba(2), two equivalent Ba(1), and one Zn(2) atom to form a mixture of distorted edge and corner-sharing FBa3Zn tetrahedra. In the third F site, F(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(2), one Zn(1), and one Zn(2) atom. In the fourth F site, F(4) is bonded to one Ba(1), two equivalent Ba(2), and one Zn(1) atom to form a mixture of distorted edge and corner-sharing FBa3Zn tetrahedra. is represented by the CIF card [CIF]
data_Ba2Zn2ClF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.890
_cell_length_b   7.831
_cell_length_c   9.059
_cell_angle_alpha   73.190
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   400.019
_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
  Ba  Ba0  1  0.750  0.332  0.413  1.0
  Ba  Ba1  1  0.250  0.696  0.074  1.0
  Ba  Ba2  1  0.750  0.304  0.926  1.0
  Ba  Ba3  1  0.250  0.668  0.587  1.0
  Zn  Zn4  1  0.250  0.182  0.175  1.0
  Zn  Zn5  1  0.750  0.827  0.266  1.0
  Zn  Zn6  1  0.750  0.818  0.825  1.0
  Zn  Zn7  1  0.250  0.173  0.734  1.0
  Cl  Cl8  1  0.250  0.118  0.470  1.0
  Cl  Cl9  1  0.750  0.882  0.530  1.0
  F  F10  1  0.999  0.005  0.172  1.0
  F  F11  1  0.498  0.362  0.655  1.0
  F  F12  1  0.250  0.254  0.934  1.0
  F  F13  1  0.501  0.005  0.172  1.0
  F  F14  1  0.750  0.746  0.066  1.0
  F  F15  1  0.001  0.995  0.828  1.0
  F  F16  1  0.002  0.362  0.655  1.0
  F  F17  1  0.493  0.371  0.161  1.0
  F  F18  1  0.502  0.638  0.345  1.0
  F  F19  1  0.998  0.638  0.345  1.0
  F  F20  1  0.507  0.629  0.839  1.0
  F  F21  1  0.007  0.371  0.161  1.0
  F  F22  1  0.993  0.629  0.839  1.0
  F  F23  1  0.499  0.995  0.828  1.0
[/CIF]
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The compound described by Ba2Zn2F7Cl crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to three equivalent Cl(1), two equivalent F(4), and four equivalent F(2) atoms. In the second Ba site, Ba(2) is bonded in a 12-coordinate geometry to two equivalent F(2), two equivalent F(3), four equivalent F(1), and four equivalent F(4) atoms. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one Cl(1), one F(3), two equivalent F(1), and two equivalent F(4) atoms to form distorted corner-sharing ZnClF5 octahedra. The corner-sharing octahedral tilt angles range from 20-32°. In the second Zn site, Zn(2) is bonded to one Cl(1), one F(3), two equivalent F(1), and two equivalent F(2) atoms to form corner-sharing ZnClF5 octahedra. The corner-sharing octahedral tilt angles range from 20-32°. Cl(1) is bonded in a 5-coordinate geometry to three equivalent Ba(1), one Zn(1), and one Zn(2) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(2), one Zn(1), and one Zn(2) atom. In the second F site, F(2) is bonded to one Ba(2), two equivalent Ba(1), and one Zn(2) atom to form a mixture of distorted edge and corner-sharing FBa3Zn tetrahedra. In the third F site, F(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(2), one Zn(1), and one Zn(2) atom. In the fourth F site, F(4) is bonded to one Ba(1), two equivalent Ba(2), and one Zn(1) atom to form a mixture of distorted edge and corner-sharing FBa3Zn tetrahedra. is represented by the CIF card [CIF]
data_Ba2Zn2ClF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.890
_cell_length_b   7.831
_cell_length_c   9.059
_cell_angle_alpha   73.190
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   400.019
_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
  Ba  Ba0  1  0.750  0.332  0.413  1.0
  Ba  Ba1  1  0.250  0.696  0.074  1.0
  Ba  Ba2  1  0.750  0.304  0.926  1.0
  Ba  Ba3  1  0.250  0.668  0.587  1.0
  Zn  Zn4  1  0.250  0.182  0.175  1.0
  Zn  Zn5  1  0.750  0.827  0.266  1.0
  Zn  Zn6  1  0.750  0.818  0.825  1.0
  Zn  Zn7  1  0.250  0.173  0.734  1.0
  Cl  Cl8  1  0.250  0.118  0.470  1.0
  Cl  Cl9  1  0.750  0.882  0.530  1.0
  F  F10  1  0.999  0.005  0.172  1.0
  F  F11  1  0.498  0.362  0.655  1.0
  F  F12  1  0.250  0.254  0.934  1.0
  F  F13  1  0.501  0.005  0.172  1.0
  F  F14  1  0.750  0.746  0.066  1.0
  F  F15  1  0.001  0.995  0.828  1.0
  F  F16  1  0.002  0.362  0.655  1.0
  F  F17  1  0.493  0.371  0.161  1.0
  F  F18  1  0.502  0.638  0.345  1.0
  F  F19  1  0.998  0.638  0.345  1.0
  F  F20  1  0.507  0.629  0.839  1.0
  F  F21  1  0.007  0.371  0.161  1.0
  F  F22  1  0.993  0.629  0.839  1.0
  F  F23  1  0.499  0.995  0.828  1.0
[/CIF]
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