The compound described by Ba3ZrF10 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to two equivalent F(1), two equivalent F(4), three equivalent F(3), and four equivalent F(2) atoms. In the second Ba site, Ba(2) is bonded in a body-centered cubic geometry to four equivalent F(1) and four equivalent F(2) atoms. Zr(1) is bonded in a 8-coordinate geometry to two equivalent F(3), two equivalent F(4), and four equivalent F(2) atoms. There are four inequivalent F sites. In the first F site, F(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba(1) and one Zr(1) atom. In the second F site, F(1) is bonded to two equivalent Ba(1) and two equivalent Ba(2) atoms to form FBa4 tetrahedra that share corners with two equivalent F(1)Ba4 tetrahedra, corners with twelve equivalent F(2)Ba3Zr tetrahedra, edges with two equivalent F(2)Ba3Zr tetrahedra, and edges with three equivalent F(1)Ba4 tetrahedra. In the third F site, F(2) is bonded to one Ba(2), two equivalent Ba(1), and one Zr(1) atom to form distorted FBa3Zr tetrahedra that share corners with four equivalent F(2)Ba3Zr tetrahedra, corners with six equivalent F(1)Ba4 tetrahedra,  an edgeedge with one F(1)Ba4 tetrahedra, and edges with four equivalent F(2)Ba3Zr tetrahedra. In the fourth F site, F(3) is bonded in a 1-coordinate geometry to three equivalent Ba(1) and one Zr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3ZrF10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.655
_cell_length_b   8.655
_cell_length_c   6.112
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   100.797
_symmetry_Int_Tables_number   1
_cell_volume   449.657
_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  0.825  0.602  0.750  1.0
  Ba  Ba1  1  0.175  0.398  0.250  1.0
  Ba  Ba2  1  0.398  0.175  0.750  1.0
  Ba  Ba3  1  0.602  0.825  0.250  1.0
  Ba  Ba4  1  0.888  0.112  0.750  1.0
  Ba  Ba5  1  0.112  0.888  0.250  1.0
  Zr  Zr6  1  0.321  0.679  0.750  1.0
  Zr  Zr7  1  0.679  0.321  0.250  1.0
  F  F8  1  0.139  0.139  0.500  1.0
  F  F9  1  0.861  0.861  0.500  1.0
  F  F10  1  0.861  0.861  0.000  1.0
  F  F11  1  0.139  0.139  0.000  1.0
  F  F12  1  0.115  0.651  0.541  1.0
  F  F13  1  0.885  0.349  0.459  1.0
  F  F14  1  0.885  0.349  0.041  1.0
  F  F15  1  0.349  0.885  0.959  1.0
  F  F16  1  0.115  0.651  0.959  1.0
  F  F17  1  0.651  0.115  0.041  1.0
  F  F18  1  0.651  0.115  0.459  1.0
  F  F19  1  0.349  0.885  0.541  1.0
  F  F20  1  0.243  0.433  0.750  1.0
  F  F21  1  0.757  0.567  0.250  1.0
  F  F22  1  0.567  0.757  0.750  1.0
  F  F23  1  0.433  0.243  0.250  1.0
  F  F24  1  0.602  0.398  0.541  1.0
  F  F25  1  0.398  0.602  0.459  1.0
  F  F26  1  0.398  0.602  0.041  1.0
  F  F27  1  0.602  0.398  0.959  1.0
[/CIF]
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The compound described by Ba3ZrF10 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to two equivalent F(1), two equivalent F(4), three equivalent F(3), and four equivalent F(2) atoms. In the second Ba site, Ba(2) is bonded in a body-centered cubic geometry to four equivalent F(1) and four equivalent F(2) atoms. Zr(1) is bonded in a 8-coordinate geometry to two equivalent F(3), two equivalent F(4), and four equivalent F(2) atoms. There are four inequivalent F sites. In the first F site, F(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba(1) and one Zr(1) atom. In the second F site, F(1) is bonded to two equivalent Ba(1) and two equivalent Ba(2) atoms to form FBa4 tetrahedra that share corners with two equivalent F(1)Ba4 tetrahedra, corners with twelve equivalent F(2)Ba3Zr tetrahedra, edges with two equivalent F(2)Ba3Zr tetrahedra, and edges with three equivalent F(1)Ba4 tetrahedra. In the third F site, F(2) is bonded to one Ba(2), two equivalent Ba(1), and one Zr(1) atom to form distorted FBa3Zr tetrahedra that share corners with four equivalent F(2)Ba3Zr tetrahedra, corners with six equivalent F(1)Ba4 tetrahedra,  an edgeedge with one F(1)Ba4 tetrahedra, and edges with four equivalent F(2)Ba3Zr tetrahedra. In the fourth F site, F(3) is bonded in a 1-coordinate geometry to three equivalent Ba(1) and one Zr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3ZrF10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.655
_cell_length_b   8.655
_cell_length_c   6.112
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   100.797
_symmetry_Int_Tables_number   1
_cell_volume   449.657
_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  0.825  0.602  0.750  1.0
  Ba  Ba1  1  0.175  0.398  0.250  1.0
  Ba  Ba2  1  0.398  0.175  0.750  1.0
  Ba  Ba3  1  0.602  0.825  0.250  1.0
  Ba  Ba4  1  0.888  0.112  0.750  1.0
  Ba  Ba5  1  0.112  0.888  0.250  1.0
  Zr  Zr6  1  0.321  0.679  0.750  1.0
  Zr  Zr7  1  0.679  0.321  0.250  1.0
  F  F8  1  0.139  0.139  0.500  1.0
  F  F9  1  0.861  0.861  0.500  1.0
  F  F10  1  0.861  0.861  0.000  1.0
  F  F11  1  0.139  0.139  0.000  1.0
  F  F12  1  0.115  0.651  0.541  1.0
  F  F13  1  0.885  0.349  0.459  1.0
  F  F14  1  0.885  0.349  0.041  1.0
  F  F15  1  0.349  0.885  0.959  1.0
  F  F16  1  0.115  0.651  0.959  1.0
  F  F17  1  0.651  0.115  0.041  1.0
  F  F18  1  0.651  0.115  0.459  1.0
  F  F19  1  0.349  0.885  0.541  1.0
  F  F20  1  0.243  0.433  0.750  1.0
  F  F21  1  0.757  0.567  0.250  1.0
  F  F22  1  0.567  0.757  0.750  1.0
  F  F23  1  0.433  0.243  0.250  1.0
  F  F24  1  0.602  0.398  0.541  1.0
  F  F25  1  0.398  0.602  0.459  1.0
  F  F26  1  0.398  0.602  0.041  1.0
  F  F27  1  0.602  0.398  0.959  1.0
[/CIF]
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