The material described by BaZr2F10 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent F(1), two equivalent F(4), two equivalent F(6), and four equivalent F(5) atoms. Zr(1) is bonded to one F(2), one F(3), one F(4), one F(5), one F(6), and two equivalent F(1) atoms to form a mixture of corner and edge-sharing ZrF7 pentagonal bipyramids. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Ba(1) and two equivalent Zr(1) atoms. In the second F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent Zr(1) atoms. In the third F site, F(3) is bonded in a bent 150 degrees geometry to two equivalent Zr(1) atoms. In the fourth F site, F(4) is bonded in a distorted linear geometry to one Ba(1) and one Zr(1) atom. In the fifth F site, F(5) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Zr(1) atom. In the sixth F site, F(6) is bonded in a distorted bent 120 degrees geometry to one Ba(1) and one Zr(1) atom. is represented by the CIF card [CIF]
data_BaZr2F10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.369
_cell_length_b   8.369
_cell_length_c   8.747
_cell_angle_alpha   83.956
_cell_angle_beta   83.956
_cell_angle_gamma   137.216
_symmetry_Int_Tables_number   1
_cell_volume   398.415
_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  0.430  0.570  0.750  1.0
  Ba  Ba1  1  0.570  0.430  0.250  1.0
  Zr  Zr2  1  0.342  0.031  0.902  1.0
  Zr  Zr3  1  0.969  0.658  0.598  1.0
  Zr  Zr4  1  0.658  0.969  0.098  1.0
  Zr  Zr5  1  0.031  0.342  0.402  1.0
  F  F6  1  0.143  0.555  0.571  1.0
  F  F7  1  0.445  0.857  0.929  1.0
  F  F8  1  0.857  0.445  0.429  1.0
  F  F9  1  0.555  0.143  0.071  1.0
  F  F10  1  0.701  0.299  0.750  1.0
  F  F11  1  0.299  0.701  0.250  1.0
  F  F12  1  0.203  0.797  0.750  1.0
  F  F13  1  0.797  0.203  0.250  1.0
  F  F14  1  0.970  0.250  0.934  1.0
  F  F15  1  0.750  0.030  0.566  1.0
  F  F16  1  0.030  0.750  0.066  1.0
  F  F17  1  0.250  0.970  0.434  1.0
  F  F18  1  0.252  0.361  0.496  1.0
  F  F19  1  0.639  0.748  0.004  1.0
  F  F20  1  0.748  0.639  0.504  1.0
  F  F21  1  0.361  0.252  0.996  1.0
  F  F22  1  0.306  0.171  0.730  1.0
  F  F23  1  0.829  0.694  0.770  1.0
  F  F24  1  0.694  0.829  0.270  1.0
  F  F25  1  0.171  0.306  0.230  1.0
[/CIF]
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The material described by BaZr2F10 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent F(1), two equivalent F(4), two equivalent F(6), and four equivalent F(5) atoms. Zr(1) is bonded to one F(2), one F(3), one F(4), one F(5), one F(6), and two equivalent F(1) atoms to form a mixture of corner and edge-sharing ZrF7 pentagonal bipyramids. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Ba(1) and two equivalent Zr(1) atoms. In the second F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent Zr(1) atoms. In the third F site, F(3) is bonded in a bent 150 degrees geometry to two equivalent Zr(1) atoms. In the fourth F site, F(4) is bonded in a distorted linear geometry to one Ba(1) and one Zr(1) atom. In the fifth F site, F(5) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Zr(1) atom. In the sixth F site, F(6) is bonded in a distorted bent 120 degrees geometry to one Ba(1) and one Zr(1) atom. is represented by the CIF card [CIF]
data_BaZr2F10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.369
_cell_length_b   8.369
_cell_length_c   8.747
_cell_angle_alpha   83.956
_cell_angle_beta   83.956
_cell_angle_gamma   137.216
_symmetry_Int_Tables_number   1
_cell_volume   398.415
_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  0.430  0.570  0.750  1.0
  Ba  Ba1  1  0.570  0.430  0.250  1.0
  Zr  Zr2  1  0.342  0.031  0.902  1.0
  Zr  Zr3  1  0.969  0.658  0.598  1.0
  Zr  Zr4  1  0.658  0.969  0.098  1.0
  Zr  Zr5  1  0.031  0.342  0.402  1.0
  F  F6  1  0.143  0.555  0.571  1.0
  F  F7  1  0.445  0.857  0.929  1.0
  F  F8  1  0.857  0.445  0.429  1.0
  F  F9  1  0.555  0.143  0.071  1.0
  F  F10  1  0.701  0.299  0.750  1.0
  F  F11  1  0.299  0.701  0.250  1.0
  F  F12  1  0.203  0.797  0.750  1.0
  F  F13  1  0.797  0.203  0.250  1.0
  F  F14  1  0.970  0.250  0.934  1.0
  F  F15  1  0.750  0.030  0.566  1.0
  F  F16  1  0.030  0.750  0.066  1.0
  F  F17  1  0.250  0.970  0.434  1.0
  F  F18  1  0.252  0.361  0.496  1.0
  F  F19  1  0.639  0.748  0.004  1.0
  F  F20  1  0.748  0.639  0.504  1.0
  F  F21  1  0.361  0.252  0.996  1.0
  F  F22  1  0.306  0.171  0.730  1.0
  F  F23  1  0.829  0.694  0.770  1.0
  F  F24  1  0.694  0.829  0.270  1.0
  F  F25  1  0.171  0.306  0.230  1.0
[/CIF]
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