The material described by NaErPO4F crystallizes in the monoclinic C2/m space group. Na(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent F(1) atoms. Er(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), four equivalent O(1), and two equivalent F(1) atoms. P(1) is bonded in a tetrahedral geometry to one O(2), one O(3), and two equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Er(1) and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Er(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Na(1), one Er(1), and one P(1) atom. F(1) is bonded to two equivalent Na(1) and two equivalent Er(1) atoms to form edge-sharing FNa2Er2 tetrahedra. is represented by the CIF card [CIF]
data_NaErPO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.669
_cell_length_b   5.669
_cell_length_c   6.502
_cell_angle_alpha   77.286
_cell_angle_beta   77.286
_cell_angle_gamma   75.589
_symmetry_Int_Tables_number   1
_cell_volume   194.366
_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
  Na  Na0  1  0.293  0.707  0.500  1.0
  Na  Na1  1  0.707  0.293  0.500  1.0
  Er  Er2  1  0.283  0.283  0.116  1.0
  Er  Er3  1  0.717  0.717  0.884  1.0
  P  P4  1  0.846  0.846  0.276  1.0
  P  P5  1  0.154  0.154  0.724  1.0
  O  O6  1  0.627  0.980  0.155  1.0
  O  O7  1  0.020  0.373  0.845  1.0
  O  O8  1  0.019  0.019  0.270  1.0
  O  O9  1  0.981  0.981  0.730  1.0
  O  O10  1  0.743  0.743  0.510  1.0
  O  O11  1  0.257  0.257  0.490  1.0
  O  O12  1  0.373  0.020  0.845  1.0
  O  O13  1  0.980  0.627  0.155  1.0
  F  F14  1  0.518  0.518  0.187  1.0
  F  F15  1  0.482  0.482  0.813  1.0
[/CIF]
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The material described by NaErPO4F crystallizes in the monoclinic C2/m space group. Na(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent F(1) atoms. Er(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), four equivalent O(1), and two equivalent F(1) atoms. P(1) is bonded in a tetrahedral geometry to one O(2), one O(3), and two equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Er(1) and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Er(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Na(1), one Er(1), and one P(1) atom. F(1) is bonded to two equivalent Na(1) and two equivalent Er(1) atoms to form edge-sharing FNa2Er2 tetrahedra. is represented by the CIF card [CIF]
data_NaErPO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.669
_cell_length_b   5.669
_cell_length_c   6.502
_cell_angle_alpha   77.286
_cell_angle_beta   77.286
_cell_angle_gamma   75.589
_symmetry_Int_Tables_number   1
_cell_volume   194.366
_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
  Na  Na0  1  0.293  0.707  0.500  1.0
  Na  Na1  1  0.707  0.293  0.500  1.0
  Er  Er2  1  0.283  0.283  0.116  1.0
  Er  Er3  1  0.717  0.717  0.884  1.0
  P  P4  1  0.846  0.846  0.276  1.0
  P  P5  1  0.154  0.154  0.724  1.0
  O  O6  1  0.627  0.980  0.155  1.0
  O  O7  1  0.020  0.373  0.845  1.0
  O  O8  1  0.019  0.019  0.270  1.0
  O  O9  1  0.981  0.981  0.730  1.0
  O  O10  1  0.743  0.743  0.510  1.0
  O  O11  1  0.257  0.257  0.490  1.0
  O  O12  1  0.373  0.020  0.845  1.0
  O  O13  1  0.980  0.627  0.155  1.0
  F  F14  1  0.518  0.518  0.187  1.0
  F  F15  1  0.482  0.482  0.813  1.0
[/CIF]
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