The material described by Nd3O2F5 crystallizes in the monoclinic Pm space group. There are six inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 8-coordinate geometry to two equivalent O(4), one F(1), one F(4), two equivalent F(6), and two equivalent F(8) atoms. In the second Nd site, Nd(2) is bonded in a 8-coordinate geometry to two equivalent O(2), one F(2), one F(3), two equivalent F(7), and two equivalent F(9) atoms. In the third Nd site, Nd(3) is bonded to one O(1), two equivalent O(3), one F(5), and two equivalent F(10) atoms to form a mixture of corner and edge-sharing NdO3F3 octahedra. The corner-sharing octahedral tilt angles range from 56-57°. In the fourth Nd site, Nd(4) is bonded in a 7-coordinate geometry to one O(2), one F(6), one F(7), one F(8), two equivalent F(1), and two equivalent F(3) atoms. In the fifth Nd site, Nd(5) is bonded to one O(3), two equivalent O(1), one F(9), and two equivalent F(2) atoms to form a mixture of distorted corner and edge-sharing NdO3F3 octahedra. The corner-sharing octahedral tilt angles range from 56-57°. In the sixth Nd site, Nd(6) is bonded in a 6-coordinate geometry to one O(4), one F(10), one F(8), two equivalent F(4), and two equivalent F(5) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Nd(3) and two equivalent Nd(5) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Nd(4) and two equivalent Nd(2) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Nd(5) and two equivalent Nd(3) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Nd(6) and two equivalent Nd(1) atoms. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Nd(1) and two equivalent Nd(4) atoms. In the second F site, F(2) is bonded in a trigonal non-coplanar geometry to one Nd(2) and two equivalent Nd(5) atoms. In the third F site, F(3) is bonded in a trigonal non-coplanar geometry to one Nd(2) and two equivalent Nd(4) atoms. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Nd(1) and two equivalent Nd(6) atoms. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Nd(3) and two equivalent Nd(6) atoms. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Nd(4) and two equivalent Nd(1) atoms. In the seventh F site, F(7) is bonded in a trigonal non-coplanar geometry to one Nd(4) and two equivalent Nd(2) atoms. In the eighth F site, F(8) is bonded in a 4-coordinate geometry to one Nd(4), one Nd(6), and two equivalent Nd(1) atoms. In the ninth F site, F(9) is bonded in a trigonal non-coplanar geometry to one Nd(5) and two equivalent Nd(2) atoms. In the tenth F site, F(10) is bonded in a distorted trigonal planar geometry to one Nd(6) and two equivalent Nd(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd3O2F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.739
_cell_length_b   5.263
_cell_length_c   16.725
_cell_angle_alpha   87.232
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   328.700
_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
  Nd  Nd0  1  0.250  0.186  0.070  1.0
  Nd  Nd1  1  0.250  0.176  0.398  1.0
  Nd  Nd2  1  0.250  0.233  0.724  1.0
  Nd  Nd3  1  0.750  0.698  0.251  1.0
  Nd  Nd4  1  0.750  0.763  0.582  1.0
  Nd  Nd5  1  0.750  0.694  0.916  1.0
  O  O6  1  0.250  0.895  0.647  1.0
  O  O7  1  0.750  0.002  0.338  1.0
  O  O8  1  0.750  0.405  0.667  1.0
  O  O9  1  0.750  0.348  0.991  1.0
  F  F10  1  0.250  0.912  0.191  1.0
  F  F11  1  0.250  0.757  0.484  1.0
  F  F12  1  0.250  0.439  0.271  1.0
  F  F13  1  0.250  0.907  0.957  1.0
  F  F14  1  0.250  0.535  0.842  1.0
  F  F15  1  0.750  0.356  0.149  1.0
  F  F16  1  0.750  0.489  0.380  1.0
  F  F17  1  0.750  0.877  0.073  1.0
  F  F18  1  0.750  0.168  0.502  1.0
  F  F19  1  0.750  0.025  0.805  1.0
[/CIF]
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The material described by Nd3O2F5 crystallizes in the monoclinic Pm space group. There are six inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 8-coordinate geometry to two equivalent O(4), one F(1), one F(4), two equivalent F(6), and two equivalent F(8) atoms. In the second Nd site, Nd(2) is bonded in a 8-coordinate geometry to two equivalent O(2), one F(2), one F(3), two equivalent F(7), and two equivalent F(9) atoms. In the third Nd site, Nd(3) is bonded to one O(1), two equivalent O(3), one F(5), and two equivalent F(10) atoms to form a mixture of corner and edge-sharing NdO3F3 octahedra. The corner-sharing octahedral tilt angles range from 56-57°. In the fourth Nd site, Nd(4) is bonded in a 7-coordinate geometry to one O(2), one F(6), one F(7), one F(8), two equivalent F(1), and two equivalent F(3) atoms. In the fifth Nd site, Nd(5) is bonded to one O(3), two equivalent O(1), one F(9), and two equivalent F(2) atoms to form a mixture of distorted corner and edge-sharing NdO3F3 octahedra. The corner-sharing octahedral tilt angles range from 56-57°. In the sixth Nd site, Nd(6) is bonded in a 6-coordinate geometry to one O(4), one F(10), one F(8), two equivalent F(4), and two equivalent F(5) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Nd(3) and two equivalent Nd(5) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Nd(4) and two equivalent Nd(2) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Nd(5) and two equivalent Nd(3) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Nd(6) and two equivalent Nd(1) atoms. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Nd(1) and two equivalent Nd(4) atoms. In the second F site, F(2) is bonded in a trigonal non-coplanar geometry to one Nd(2) and two equivalent Nd(5) atoms. In the third F site, F(3) is bonded in a trigonal non-coplanar geometry to one Nd(2) and two equivalent Nd(4) atoms. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Nd(1) and two equivalent Nd(6) atoms. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Nd(3) and two equivalent Nd(6) atoms. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Nd(4) and two equivalent Nd(1) atoms. In the seventh F site, F(7) is bonded in a trigonal non-coplanar geometry to one Nd(4) and two equivalent Nd(2) atoms. In the eighth F site, F(8) is bonded in a 4-coordinate geometry to one Nd(4), one Nd(6), and two equivalent Nd(1) atoms. In the ninth F site, F(9) is bonded in a trigonal non-coplanar geometry to one Nd(5) and two equivalent Nd(2) atoms. In the tenth F site, F(10) is bonded in a distorted trigonal planar geometry to one Nd(6) and two equivalent Nd(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd3O2F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.739
_cell_length_b   5.263
_cell_length_c   16.725
_cell_angle_alpha   87.232
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   328.700
_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
  Nd  Nd0  1  0.250  0.186  0.070  1.0
  Nd  Nd1  1  0.250  0.176  0.398  1.0
  Nd  Nd2  1  0.250  0.233  0.724  1.0
  Nd  Nd3  1  0.750  0.698  0.251  1.0
  Nd  Nd4  1  0.750  0.763  0.582  1.0
  Nd  Nd5  1  0.750  0.694  0.916  1.0
  O  O6  1  0.250  0.895  0.647  1.0
  O  O7  1  0.750  0.002  0.338  1.0
  O  O8  1  0.750  0.405  0.667  1.0
  O  O9  1  0.750  0.348  0.991  1.0
  F  F10  1  0.250  0.912  0.191  1.0
  F  F11  1  0.250  0.757  0.484  1.0
  F  F12  1  0.250  0.439  0.271  1.0
  F  F13  1  0.250  0.907  0.957  1.0
  F  F14  1  0.250  0.535  0.842  1.0
  F  F15  1  0.750  0.356  0.149  1.0
  F  F16  1  0.750  0.489  0.380  1.0
  F  F17  1  0.750  0.877  0.073  1.0
  F  F18  1  0.750  0.168  0.502  1.0
  F  F19  1  0.750  0.025  0.805  1.0
[/CIF]
.