The crystal structure described by BaCuInF7 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a body-centered cubic geometry to four equivalent F(3) and four equivalent F(4) atoms. Cu(1) is bonded in a distorted square co-planar geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. In(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(4) atoms to form corner-sharing InF6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one Cu(1) and one In(1) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to two equivalent Cu(1) and two equivalent In(1) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1) and one Cu(1) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1) and one In(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaInCuF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.847
_cell_length_b   6.847
_cell_length_c   7.887
_cell_angle_alpha   66.105
_cell_angle_beta   66.105
_cell_angle_gamma   90.263
_symmetry_Int_Tables_number   1
_cell_volume   302.704
_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  0.384  0.616  0.250  1.0
  Ba  Ba1  1  0.616  0.384  0.750  1.0
  In  In2  1  0.000  0.000  0.500  1.0
  In  In3  1  0.000  0.000  0.000  1.0
  Cu  Cu4  1  0.000  0.500  0.000  1.0
  Cu  Cu5  1  0.500  0.000  0.500  1.0
  F  F6  1  0.087  0.345  0.825  1.0
  F  F7  1  0.345  0.087  0.325  1.0
  F  F8  1  0.913  0.655  0.175  1.0
  F  F9  1  0.655  0.913  0.675  1.0
  F  F10  1  0.096  0.904  0.750  1.0
  F  F11  1  0.904  0.096  0.250  1.0
  F  F12  1  0.727  0.503  0.994  1.0
  F  F13  1  0.273  0.497  0.006  1.0
  F  F14  1  0.503  0.727  0.494  1.0
  F  F15  1  0.004  0.703  0.497  1.0
  F  F16  1  0.703  0.004  0.997  1.0
  F  F17  1  0.297  0.996  0.003  1.0
  F  F18  1  0.497  0.273  0.506  1.0
  F  F19  1  0.996  0.297  0.503  1.0
[/CIF]
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The crystal structure described by BaCuInF7 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a body-centered cubic geometry to four equivalent F(3) and four equivalent F(4) atoms. Cu(1) is bonded in a distorted square co-planar geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. In(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(4) atoms to form corner-sharing InF6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one Cu(1) and one In(1) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to two equivalent Cu(1) and two equivalent In(1) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1) and one Cu(1) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1) and one In(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaInCuF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.847
_cell_length_b   6.847
_cell_length_c   7.887
_cell_angle_alpha   66.105
_cell_angle_beta   66.105
_cell_angle_gamma   90.263
_symmetry_Int_Tables_number   1
_cell_volume   302.704
_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  0.384  0.616  0.250  1.0
  Ba  Ba1  1  0.616  0.384  0.750  1.0
  In  In2  1  0.000  0.000  0.500  1.0
  In  In3  1  0.000  0.000  0.000  1.0
  Cu  Cu4  1  0.000  0.500  0.000  1.0
  Cu  Cu5  1  0.500  0.000  0.500  1.0
  F  F6  1  0.087  0.345  0.825  1.0
  F  F7  1  0.345  0.087  0.325  1.0
  F  F8  1  0.913  0.655  0.175  1.0
  F  F9  1  0.655  0.913  0.675  1.0
  F  F10  1  0.096  0.904  0.750  1.0
  F  F11  1  0.904  0.096  0.250  1.0
  F  F12  1  0.727  0.503  0.994  1.0
  F  F13  1  0.273  0.497  0.006  1.0
  F  F14  1  0.503  0.727  0.494  1.0
  F  F15  1  0.004  0.703  0.497  1.0
  F  F16  1  0.703  0.004  0.997  1.0
  F  F17  1  0.297  0.996  0.003  1.0
  F  F18  1  0.497  0.273  0.506  1.0
  F  F19  1  0.996  0.297  0.503  1.0
[/CIF]
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