The material described by BaY3F11 crystallizes in the orthorhombic Pmma space group. Ba(1) is bonded in a 7-coordinate geometry to one F(3), two equivalent F(1), and four equivalent F(2) atoms. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to one F(2), one F(3), one F(5), one F(6), and two equivalent F(4) atoms to form corner-sharing YF6 octahedra. The corner-sharing octahedral tilt angles range from 6-24°. In the second Y site, Y(2) is bonded to two equivalent F(6), two equivalent F(7), and two equivalent F(8) atoms to form corner-sharing YF6 octahedra. The corner-sharing octahedral tilt angles range from 0-23°. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to two equivalent Ba(1) atoms. 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 bent 150 degrees geometry to one Ba(1) and two equivalent Y(1) atoms. In the fourth F site, F(4) is bonded in a linear geometry to two equivalent Y(1) atoms. In the fifth F site, F(5) is bonded in a linear geometry to two equivalent Y(1) atoms. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one Y(1) and one Y(2) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to two equivalent Y(2) atoms. In the eighth F site, F(8) is bonded in a linear geometry to two equivalent Y(2) atoms. is represented by the CIF file [CIF]
data_BaY3F11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.429
_cell_length_b   8.681
_cell_length_c   16.267
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   625.432
_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  0.000  0.250  0.015  1.0
  Ba  Ba1  1  0.000  0.750  0.985  1.0
  Y  Y2  1  0.000  0.001  0.236  1.0
  Y  Y3  1  0.000  0.499  0.236  1.0
  Y  Y4  1  0.000  0.500  0.500  1.0
  Y  Y5  1  0.000  0.000  0.500  1.0
  Y  Y6  1  0.000  0.501  0.764  1.0
  Y  Y7  1  0.000  0.999  0.764  1.0
  F  F8  1  0.500  0.250  0.075  1.0
  F  F9  1  0.000  0.533  0.102  1.0
  F  F10  1  0.000  0.967  0.102  1.0
  F  F11  1  0.000  0.250  0.207  1.0
  F  F12  1  0.500  0.993  0.241  1.0
  F  F13  1  0.500  0.507  0.241  1.0
  F  F14  1  0.000  0.750  0.254  1.0
  F  F15  1  0.000  0.449  0.368  1.0
  F  F16  1  0.000  0.051  0.368  1.0
  F  F17  1  0.000  0.750  0.474  1.0
  F  F18  1  0.500  0.500  0.500  1.0
  F  F19  1  0.500  0.000  0.500  1.0
  F  F20  1  0.000  0.250  0.526  1.0
  F  F21  1  0.000  0.551  0.632  1.0
  F  F22  1  0.000  0.949  0.632  1.0
  F  F23  1  0.000  0.250  0.746  1.0
  F  F24  1  0.500  0.493  0.759  1.0
  F  F25  1  0.500  0.007  0.759  1.0
  F  F26  1  0.000  0.750  0.793  1.0
  F  F27  1  0.000  0.467  0.898  1.0
  F  F28  1  0.000  0.033  0.898  1.0
  F  F29  1  0.500  0.750  0.925  1.0
[/CIF]
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The material described by BaY3F11 crystallizes in the orthorhombic Pmma space group. Ba(1) is bonded in a 7-coordinate geometry to one F(3), two equivalent F(1), and four equivalent F(2) atoms. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to one F(2), one F(3), one F(5), one F(6), and two equivalent F(4) atoms to form corner-sharing YF6 octahedra. The corner-sharing octahedral tilt angles range from 6-24°. In the second Y site, Y(2) is bonded to two equivalent F(6), two equivalent F(7), and two equivalent F(8) atoms to form corner-sharing YF6 octahedra. The corner-sharing octahedral tilt angles range from 0-23°. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to two equivalent Ba(1) atoms. 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 bent 150 degrees geometry to one Ba(1) and two equivalent Y(1) atoms. In the fourth F site, F(4) is bonded in a linear geometry to two equivalent Y(1) atoms. In the fifth F site, F(5) is bonded in a linear geometry to two equivalent Y(1) atoms. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one Y(1) and one Y(2) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to two equivalent Y(2) atoms. In the eighth F site, F(8) is bonded in a linear geometry to two equivalent Y(2) atoms. is represented by the CIF file [CIF]
data_BaY3F11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.429
_cell_length_b   8.681
_cell_length_c   16.267
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   625.432
_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  0.000  0.250  0.015  1.0
  Ba  Ba1  1  0.000  0.750  0.985  1.0
  Y  Y2  1  0.000  0.001  0.236  1.0
  Y  Y3  1  0.000  0.499  0.236  1.0
  Y  Y4  1  0.000  0.500  0.500  1.0
  Y  Y5  1  0.000  0.000  0.500  1.0
  Y  Y6  1  0.000  0.501  0.764  1.0
  Y  Y7  1  0.000  0.999  0.764  1.0
  F  F8  1  0.500  0.250  0.075  1.0
  F  F9  1  0.000  0.533  0.102  1.0
  F  F10  1  0.000  0.967  0.102  1.0
  F  F11  1  0.000  0.250  0.207  1.0
  F  F12  1  0.500  0.993  0.241  1.0
  F  F13  1  0.500  0.507  0.241  1.0
  F  F14  1  0.000  0.750  0.254  1.0
  F  F15  1  0.000  0.449  0.368  1.0
  F  F16  1  0.000  0.051  0.368  1.0
  F  F17  1  0.000  0.750  0.474  1.0
  F  F18  1  0.500  0.500  0.500  1.0
  F  F19  1  0.500  0.000  0.500  1.0
  F  F20  1  0.000  0.250  0.526  1.0
  F  F21  1  0.000  0.551  0.632  1.0
  F  F22  1  0.000  0.949  0.632  1.0
  F  F23  1  0.000  0.250  0.746  1.0
  F  F24  1  0.500  0.493  0.759  1.0
  F  F25  1  0.500  0.007  0.759  1.0
  F  F26  1  0.000  0.750  0.793  1.0
  F  F27  1  0.000  0.467  0.898  1.0
  F  F28  1  0.000  0.033  0.898  1.0
  F  F29  1  0.500  0.750  0.925  1.0
[/CIF]
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