The compound described by BeErNF6 crystallizes in the monoclinic P2_1/m space group. Be(1) is bonded in a tetrahedral geometry to one F(2), one F(4), and two equivalent F(1) atoms. Er(1) is bonded in a 8-coordinate geometry to one F(2), one F(4), two equivalent F(1), and four equivalent F(3) atoms. N(1) is bonded in an L-shaped geometry to two equivalent F(3) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted linear geometry to one Be(1) and one Er(1) atom. In the second F site, F(2) is bonded in a linear geometry to one Be(1) and one Er(1) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to two equivalent Er(1) and one N(1) atom. In the fourth F site, F(4) is bonded in a distorted bent 150 degrees geometry to one Be(1) and one Er(1) atom. is represented by the CIF file [CIF]
data_ErBeNF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.874
_cell_length_b   6.490
_cell_length_c   7.326
_cell_angle_alpha   66.985
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   257.039
_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
  Er  Er0  1  0.250  0.370  0.219  1.0
  Er  Er1  1  0.750  0.630  0.781  1.0
  Be  Be2  1  0.250  0.780  0.457  1.0
  Be  Be3  1  0.750  0.220  0.543  1.0
  N  N4  1  0.250  0.205  0.852  1.0
  N  N5  1  0.750  0.795  0.148  1.0
  F  F6  1  0.463  0.756  0.591  1.0
  F  F7  1  0.537  0.244  0.409  1.0
  F  F8  1  0.963  0.244  0.409  1.0
  F  F9  1  0.037  0.756  0.591  1.0
  F  F10  1  0.250  0.590  0.377  1.0
  F  F11  1  0.750  0.410  0.623  1.0
  F  F12  1  0.544  0.647  0.051  1.0
  F  F13  1  0.456  0.353  0.949  1.0
  F  F14  1  0.044  0.353  0.949  1.0
  F  F15  1  0.956  0.647  0.051  1.0
  F  F16  1  0.250  0.011  0.278  1.0
  F  F17  1  0.750  0.989  0.722  1.0
[/CIF]
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The compound described by BeErNF6 crystallizes in the monoclinic P2_1/m space group. Be(1) is bonded in a tetrahedral geometry to one F(2), one F(4), and two equivalent F(1) atoms. Er(1) is bonded in a 8-coordinate geometry to one F(2), one F(4), two equivalent F(1), and four equivalent F(3) atoms. N(1) is bonded in an L-shaped geometry to two equivalent F(3) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted linear geometry to one Be(1) and one Er(1) atom. In the second F site, F(2) is bonded in a linear geometry to one Be(1) and one Er(1) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to two equivalent Er(1) and one N(1) atom. In the fourth F site, F(4) is bonded in a distorted bent 150 degrees geometry to one Be(1) and one Er(1) atom. is represented by the CIF file [CIF]
data_ErBeNF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.874
_cell_length_b   6.490
_cell_length_c   7.326
_cell_angle_alpha   66.985
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   257.039
_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
  Er  Er0  1  0.250  0.370  0.219  1.0
  Er  Er1  1  0.750  0.630  0.781  1.0
  Be  Be2  1  0.250  0.780  0.457  1.0
  Be  Be3  1  0.750  0.220  0.543  1.0
  N  N4  1  0.250  0.205  0.852  1.0
  N  N5  1  0.750  0.795  0.148  1.0
  F  F6  1  0.463  0.756  0.591  1.0
  F  F7  1  0.537  0.244  0.409  1.0
  F  F8  1  0.963  0.244  0.409  1.0
  F  F9  1  0.037  0.756  0.591  1.0
  F  F10  1  0.250  0.590  0.377  1.0
  F  F11  1  0.750  0.410  0.623  1.0
  F  F12  1  0.544  0.647  0.051  1.0
  F  F13  1  0.456  0.353  0.949  1.0
  F  F14  1  0.044  0.353  0.949  1.0
  F  F15  1  0.956  0.647  0.051  1.0
  F  F16  1  0.250  0.011  0.278  1.0
  F  F17  1  0.750  0.989  0.722  1.0
[/CIF]
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