The material described by BaCrF7 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded to one F(1), one F(2), two equivalent F(3), two equivalent F(4), two equivalent F(5), two equivalent F(6), and two equivalent F(7) atoms to form BaF12 cuboctahedra that share corners with two equivalent Ba(1)F12 cuboctahedra, corners with three equivalent Cr(1)F6 octahedra, edges with four equivalent Ba(1)F12 cuboctahedra, edges with two equivalent Cr(1)F6 octahedra, and  a faceface with one Cr(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 39-47°. Cr(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form CrF6 octahedra that share corners with three equivalent Ba(1)F12 cuboctahedra, edges with two equivalent Ba(1)F12 cuboctahedra, and  a faceface with one Ba(1)F12 cuboctahedra. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one Ba(1) and one Cr(1) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to one Ba(1) and one Cr(1) atom. In the third F site, F(3) is bonded in a single-bond geometry to two equivalent Ba(1) and one Cr(1) atom. In the fourth F site, F(4) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Cr(1) atom. In the fifth F site, F(5) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Cr(1) atom. In the sixth F site, F(6) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Cr(1) atom. In the seventh F site, F(7) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1) atoms. is represented by the CIF file [CIF]
data_BaCrF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.523
_cell_length_b   9.978
_cell_length_c   10.001
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   94.479
_symmetry_Int_Tables_number   1
_cell_volume   549.453
_cell_formula_units_Z   4
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  0.257  0.493  0.292  1.0
  Ba  Ba1  1  0.743  0.007  0.792  1.0
  Ba  Ba2  1  0.743  0.507  0.708  1.0
  Ba  Ba3  1  0.257  0.993  0.208  1.0
  Cr  Cr4  1  0.187  0.812  0.613  1.0
  Cr  Cr5  1  0.813  0.188  0.387  1.0
  Cr  Cr6  1  0.187  0.312  0.887  1.0
  Cr  Cr7  1  0.813  0.688  0.113  1.0
  F  F8  1  0.091  0.129  0.450  1.0
  F  F9  1  0.341  0.363  0.040  1.0
  F  F10  1  0.464  0.759  0.691  1.0
  F  F11  1  0.536  0.241  0.309  1.0
  F  F12  1  0.894  0.360  0.453  1.0
  F  F13  1  0.256  0.478  0.807  1.0
  F  F14  1  0.007  0.759  0.764  1.0
  F  F15  1  0.106  0.140  0.953  1.0
  F  F16  1  0.341  0.863  0.460  1.0
  F  F17  1  0.536  0.741  0.191  1.0
  F  F18  1  0.091  0.629  0.050  1.0
  F  F19  1  0.909  0.871  0.550  1.0
  F  F20  1  0.993  0.741  0.264  1.0
  F  F21  1  0.407  0.915  0.968  1.0
  F  F22  1  0.106  0.640  0.547  1.0
  F  F23  1  0.894  0.860  0.047  1.0
  F  F24  1  0.993  0.241  0.236  1.0
  F  F25  1  0.909  0.371  0.950  1.0
  F  F26  1  0.593  0.585  0.468  1.0
  F  F27  1  0.659  0.637  0.960  1.0
  F  F28  1  0.593  0.085  0.032  1.0
  F  F29  1  0.007  0.259  0.736  1.0
  F  F30  1  0.407  0.415  0.532  1.0
  F  F31  1  0.744  0.022  0.307  1.0
  F  F32  1  0.744  0.522  0.193  1.0
  F  F33  1  0.256  0.978  0.693  1.0
  F  F34  1  0.659  0.137  0.540  1.0
  F  F35  1  0.464  0.259  0.809  1.0
[/CIF]
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The material described by BaCrF7 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded to one F(1), one F(2), two equivalent F(3), two equivalent F(4), two equivalent F(5), two equivalent F(6), and two equivalent F(7) atoms to form BaF12 cuboctahedra that share corners with two equivalent Ba(1)F12 cuboctahedra, corners with three equivalent Cr(1)F6 octahedra, edges with four equivalent Ba(1)F12 cuboctahedra, edges with two equivalent Cr(1)F6 octahedra, and  a faceface with one Cr(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 39-47°. Cr(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form CrF6 octahedra that share corners with three equivalent Ba(1)F12 cuboctahedra, edges with two equivalent Ba(1)F12 cuboctahedra, and  a faceface with one Ba(1)F12 cuboctahedra. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one Ba(1) and one Cr(1) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to one Ba(1) and one Cr(1) atom. In the third F site, F(3) is bonded in a single-bond geometry to two equivalent Ba(1) and one Cr(1) atom. In the fourth F site, F(4) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Cr(1) atom. In the fifth F site, F(5) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Cr(1) atom. In the sixth F site, F(6) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Cr(1) atom. In the seventh F site, F(7) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1) atoms. is represented by the CIF file [CIF]
data_BaCrF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.523
_cell_length_b   9.978
_cell_length_c   10.001
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   94.479
_symmetry_Int_Tables_number   1
_cell_volume   549.453
_cell_formula_units_Z   4
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  0.257  0.493  0.292  1.0
  Ba  Ba1  1  0.743  0.007  0.792  1.0
  Ba  Ba2  1  0.743  0.507  0.708  1.0
  Ba  Ba3  1  0.257  0.993  0.208  1.0
  Cr  Cr4  1  0.187  0.812  0.613  1.0
  Cr  Cr5  1  0.813  0.188  0.387  1.0
  Cr  Cr6  1  0.187  0.312  0.887  1.0
  Cr  Cr7  1  0.813  0.688  0.113  1.0
  F  F8  1  0.091  0.129  0.450  1.0
  F  F9  1  0.341  0.363  0.040  1.0
  F  F10  1  0.464  0.759  0.691  1.0
  F  F11  1  0.536  0.241  0.309  1.0
  F  F12  1  0.894  0.360  0.453  1.0
  F  F13  1  0.256  0.478  0.807  1.0
  F  F14  1  0.007  0.759  0.764  1.0
  F  F15  1  0.106  0.140  0.953  1.0
  F  F16  1  0.341  0.863  0.460  1.0
  F  F17  1  0.536  0.741  0.191  1.0
  F  F18  1  0.091  0.629  0.050  1.0
  F  F19  1  0.909  0.871  0.550  1.0
  F  F20  1  0.993  0.741  0.264  1.0
  F  F21  1  0.407  0.915  0.968  1.0
  F  F22  1  0.106  0.640  0.547  1.0
  F  F23  1  0.894  0.860  0.047  1.0
  F  F24  1  0.993  0.241  0.236  1.0
  F  F25  1  0.909  0.371  0.950  1.0
  F  F26  1  0.593  0.585  0.468  1.0
  F  F27  1  0.659  0.637  0.960  1.0
  F  F28  1  0.593  0.085  0.032  1.0
  F  F29  1  0.007  0.259  0.736  1.0
  F  F30  1  0.407  0.415  0.532  1.0
  F  F31  1  0.744  0.022  0.307  1.0
  F  F32  1  0.744  0.522  0.193  1.0
  F  F33  1  0.256  0.978  0.693  1.0
  F  F34  1  0.659  0.137  0.540  1.0
  F  F35  1  0.464  0.259  0.809  1.0
[/CIF]
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