The compound described by BaYF5 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded to one F(3), two equivalent F(1), and four equivalent F(2) atoms to form BaF7 pentagonal bipyramids that share corners with four equivalent Y(1)F6 octahedra, edges with two equivalent Y(1)F6 octahedra, and edges with two equivalent Ba(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 2-38°. Y(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form YF6 octahedra that share corners with two equivalent Y(1)F6 octahedra, corners with four equivalent Ba(1)F7 pentagonal bipyramids, and edges with two equivalent Ba(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 29°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to one Ba(1) and one Y(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Y(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Ba(1) and two equivalent Y(1) atoms. is represented by the CIF file [CIF]
data_BaYF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.419
_cell_length_b   6.419
_cell_length_c   8.702
_cell_angle_alpha   69.596
_cell_angle_beta   69.596
_cell_angle_gamma   71.503
_symmetry_Int_Tables_number   1
_cell_volume   307.032
_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  0.542  0.458  0.250  1.0
  Ba  Ba1  1  0.458  0.542  0.750  1.0
  Y  Y2  1  0.000  0.000  0.000  1.0
  Y  Y3  1  0.000  0.000  0.500  1.0
  F  F4  1  0.795  0.750  0.119  1.0
  F  F5  1  0.280  0.697  0.473  1.0
  F  F6  1  0.750  0.795  0.619  1.0
  F  F7  1  0.926  0.074  0.250  1.0
  F  F8  1  0.303  0.720  0.027  1.0
  F  F9  1  0.697  0.280  0.973  1.0
  F  F10  1  0.074  0.926  0.750  1.0
  F  F11  1  0.250  0.205  0.381  1.0
  F  F12  1  0.720  0.303  0.527  1.0
  F  F13  1  0.205  0.250  0.881  1.0
[/CIF]
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The compound described by BaYF5 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded to one F(3), two equivalent F(1), and four equivalent F(2) atoms to form BaF7 pentagonal bipyramids that share corners with four equivalent Y(1)F6 octahedra, edges with two equivalent Y(1)F6 octahedra, and edges with two equivalent Ba(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 2-38°. Y(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form YF6 octahedra that share corners with two equivalent Y(1)F6 octahedra, corners with four equivalent Ba(1)F7 pentagonal bipyramids, and edges with two equivalent Ba(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 29°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to one Ba(1) and one Y(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Y(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Ba(1) and two equivalent Y(1) atoms. is represented by the CIF file [CIF]
data_BaYF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.419
_cell_length_b   6.419
_cell_length_c   8.702
_cell_angle_alpha   69.596
_cell_angle_beta   69.596
_cell_angle_gamma   71.503
_symmetry_Int_Tables_number   1
_cell_volume   307.032
_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  0.542  0.458  0.250  1.0
  Ba  Ba1  1  0.458  0.542  0.750  1.0
  Y  Y2  1  0.000  0.000  0.000  1.0
  Y  Y3  1  0.000  0.000  0.500  1.0
  F  F4  1  0.795  0.750  0.119  1.0
  F  F5  1  0.280  0.697  0.473  1.0
  F  F6  1  0.750  0.795  0.619  1.0
  F  F7  1  0.926  0.074  0.250  1.0
  F  F8  1  0.303  0.720  0.027  1.0
  F  F9  1  0.697  0.280  0.973  1.0
  F  F10  1  0.074  0.926  0.750  1.0
  F  F11  1  0.250  0.205  0.381  1.0
  F  F12  1  0.720  0.303  0.527  1.0
  F  F13  1  0.205  0.250  0.881  1.0
[/CIF]
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