The compound described by ErFe3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. Er(1) is bonded in a 6-coordinate geometry to six equivalent O(3) atoms. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form edge-sharing FeO6 octahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one B(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one B(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Er(1), one Fe(1), and one B(2) atom. is represented by the CIF file [CIF]
data_ErFe3(BO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.110
_cell_length_b   6.110
_cell_length_c   6.110
_cell_angle_alpha   103.822
_cell_angle_beta   103.822
_cell_angle_gamma   103.822
_symmetry_Int_Tables_number   1
_cell_volume   204.160
_cell_formula_units_Z   1
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  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.550  0.000  0.450  1.0
  Fe  Fe2  1  0.450  0.550  0.000  1.0
  Fe  Fe3  1  0.000  0.450  0.550  1.0
  B  B4  1  0.500  0.500  0.500  1.0
  B  B5  1  0.949  0.500  0.051  1.0
  B  B6  1  0.051  0.949  0.500  1.0
  B  B7  1  0.500  0.051  0.949  1.0
  O  O8  1  0.356  0.500  0.644  1.0
  O  O9  1  0.644  0.356  0.500  1.0
  O  O10  1  0.500  0.644  0.356  1.0
  O  O11  1  0.092  0.500  0.908  1.0
  O  O12  1  0.908  0.092  0.500  1.0
  O  O13  1  0.500  0.908  0.092  1.0
  O  O14  1  0.970  0.364  0.203  1.0
  O  O15  1  0.203  0.970  0.364  1.0
  O  O16  1  0.364  0.203  0.970  1.0
  O  O17  1  0.797  0.636  0.030  1.0
  O  O18  1  0.636  0.030  0.797  1.0
  O  O19  1  0.030  0.797  0.636  1.0
[/CIF]
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The compound described by ErFe3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. Er(1) is bonded in a 6-coordinate geometry to six equivalent O(3) atoms. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form edge-sharing FeO6 octahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one B(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one B(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Er(1), one Fe(1), and one B(2) atom. is represented by the CIF file [CIF]
data_ErFe3(BO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.110
_cell_length_b   6.110
_cell_length_c   6.110
_cell_angle_alpha   103.822
_cell_angle_beta   103.822
_cell_angle_gamma   103.822
_symmetry_Int_Tables_number   1
_cell_volume   204.160
_cell_formula_units_Z   1
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  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.550  0.000  0.450  1.0
  Fe  Fe2  1  0.450  0.550  0.000  1.0
  Fe  Fe3  1  0.000  0.450  0.550  1.0
  B  B4  1  0.500  0.500  0.500  1.0
  B  B5  1  0.949  0.500  0.051  1.0
  B  B6  1  0.051  0.949  0.500  1.0
  B  B7  1  0.500  0.051  0.949  1.0
  O  O8  1  0.356  0.500  0.644  1.0
  O  O9  1  0.644  0.356  0.500  1.0
  O  O10  1  0.500  0.644  0.356  1.0
  O  O11  1  0.092  0.500  0.908  1.0
  O  O12  1  0.908  0.092  0.500  1.0
  O  O13  1  0.500  0.908  0.092  1.0
  O  O14  1  0.970  0.364  0.203  1.0
  O  O15  1  0.203  0.970  0.364  1.0
  O  O16  1  0.364  0.203  0.970  1.0
  O  O17  1  0.797  0.636  0.030  1.0
  O  O18  1  0.636  0.030  0.797  1.0
  O  O19  1  0.030  0.797  0.636  1.0
[/CIF]
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