The crystal structure 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 to one O(1), two equivalent O(4), one F(1), one F(5), and two equivalent F(6) atoms to form distorted NdO3F4 pentagonal bipyramids that share  a cornercorner with one Nd(3)O3F4 hexagonal pyramid, corners with four equivalent Nd(6)OF6 hexagonal pyramids, and edges with two equivalent Nd(1)O3F4 pentagonal bipyramids. In the second Nd site, Nd(2) is bonded in a 9-coordinate geometry to two equivalent O(2), one F(4), two equivalent F(7), two equivalent F(8), 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(2), one F(3), and two equivalent F(10) atoms to form a mixture of distorted corner and edge-sharing NdO3F4 hexagonal pyramids. In the fourth Nd site, Nd(4) is bonded in a 7-coordinate geometry to one O(3), one F(7), one F(9), two equivalent F(2), and two equivalent F(3) atoms. In the fifth Nd site, Nd(5) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(1), one F(10), one F(6), and two equivalent F(5) atoms. In the sixth Nd site, Nd(6) is bonded to one O(2), one F(6), one F(8), two equivalent F(1), and two equivalent F(4) atoms to form distorted NdOF6 hexagonal pyramids that share corners with four equivalent Nd(1)O3F4 pentagonal bipyramids and edges with two equivalent Nd(6)OF6 hexagonal pyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Nd(1), one Nd(3), and two equivalent Nd(5) atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Nd(6) and two equivalent Nd(2) atoms. In the third O site, O(3) is bonded to one Nd(4), one Nd(5), and two equivalent Nd(3) atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Nd(5) 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(6) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Nd(3) and two equivalent Nd(4) atoms. In the third F site, F(3) is bonded in a trigonal non-coplanar geometry to one Nd(3) and two equivalent Nd(4) atoms. In the fourth F site, F(4) is bonded in a trigonal non-coplanar geometry to one Nd(2) and two equivalent Nd(6) atoms. In the fifth F site, F(5) is bonded in a trigonal non-coplanar geometry to one Nd(1) and two equivalent Nd(5) atoms. In the sixth F site, F(6) is bonded in a 4-coordinate geometry to one Nd(5), one Nd(6), and two equivalent Nd(1) atoms. In the seventh F site, F(7) is bonded in a 3-coordinate geometry to one Nd(4) and two equivalent Nd(2) atoms. In the eighth F site, F(8) is bonded in a 3-coordinate geometry to one Nd(6) and two equivalent Nd(2) atoms. In the ninth F site, F(9) is bonded in a distorted single-bond geometry to one Nd(4) and two equivalent Nd(2) atoms. In the tenth F site, F(10) is bonded in a 3-coordinate geometry to one Nd(5) and two equivalent Nd(3) atoms. is represented by the CIF card [CIF]
data_Nd3O2F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.842
_cell_length_b   5.614
_cell_length_c   14.995
_cell_angle_alpha   86.683
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   322.851
_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  0.000  0.929  0.093  1.0
  Nd  Nd1  1  0.000  0.834  0.738  1.0
  Nd  Nd2  1  0.000  0.803  0.365  1.0
  Nd  Nd3  1  0.500  0.344  0.515  1.0
  Nd  Nd4  1  0.500  0.419  0.217  1.0
  Nd  Nd5  1  0.500  0.424  0.906  1.0
  O  O6  1  0.000  0.663  0.227  1.0
  O  O7  1  0.500  0.622  0.774  1.0
  O  O8  1  0.500  0.567  0.371  1.0
  O  O9  1  0.500  0.044  0.157  1.0
  F  F10  1  0.000  0.191  0.953  1.0
  F  F11  1  0.000  0.100  0.484  1.0
  F  F12  1  0.000  0.570  0.501  1.0
  F  F13  1  0.000  0.676  0.896  1.0
  F  F14  1  0.000  0.357  0.113  1.0
  F  F15  1  0.500  0.681  0.034  1.0
  F  F16  1  0.500  0.094  0.648  1.0
  F  F17  1  0.500  0.082  0.823  1.0
  F  F18  1  0.500  0.644  0.606  1.0
  F  F19  1  0.500  0.089  0.340  1.0
[/CIF]
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The crystal structure 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 to one O(1), two equivalent O(4), one F(1), one F(5), and two equivalent F(6) atoms to form distorted NdO3F4 pentagonal bipyramids that share  a cornercorner with one Nd(3)O3F4 hexagonal pyramid, corners with four equivalent Nd(6)OF6 hexagonal pyramids, and edges with two equivalent Nd(1)O3F4 pentagonal bipyramids. In the second Nd site, Nd(2) is bonded in a 9-coordinate geometry to two equivalent O(2), one F(4), two equivalent F(7), two equivalent F(8), 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(2), one F(3), and two equivalent F(10) atoms to form a mixture of distorted corner and edge-sharing NdO3F4 hexagonal pyramids. In the fourth Nd site, Nd(4) is bonded in a 7-coordinate geometry to one O(3), one F(7), one F(9), two equivalent F(2), and two equivalent F(3) atoms. In the fifth Nd site, Nd(5) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(1), one F(10), one F(6), and two equivalent F(5) atoms. In the sixth Nd site, Nd(6) is bonded to one O(2), one F(6), one F(8), two equivalent F(1), and two equivalent F(4) atoms to form distorted NdOF6 hexagonal pyramids that share corners with four equivalent Nd(1)O3F4 pentagonal bipyramids and edges with two equivalent Nd(6)OF6 hexagonal pyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Nd(1), one Nd(3), and two equivalent Nd(5) atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Nd(6) and two equivalent Nd(2) atoms. In the third O site, O(3) is bonded to one Nd(4), one Nd(5), and two equivalent Nd(3) atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Nd(5) 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(6) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Nd(3) and two equivalent Nd(4) atoms. In the third F site, F(3) is bonded in a trigonal non-coplanar geometry to one Nd(3) and two equivalent Nd(4) atoms. In the fourth F site, F(4) is bonded in a trigonal non-coplanar geometry to one Nd(2) and two equivalent Nd(6) atoms. In the fifth F site, F(5) is bonded in a trigonal non-coplanar geometry to one Nd(1) and two equivalent Nd(5) atoms. In the sixth F site, F(6) is bonded in a 4-coordinate geometry to one Nd(5), one Nd(6), and two equivalent Nd(1) atoms. In the seventh F site, F(7) is bonded in a 3-coordinate geometry to one Nd(4) and two equivalent Nd(2) atoms. In the eighth F site, F(8) is bonded in a 3-coordinate geometry to one Nd(6) and two equivalent Nd(2) atoms. In the ninth F site, F(9) is bonded in a distorted single-bond geometry to one Nd(4) and two equivalent Nd(2) atoms. In the tenth F site, F(10) is bonded in a 3-coordinate geometry to one Nd(5) and two equivalent Nd(3) atoms. is represented by the CIF card [CIF]
data_Nd3O2F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.842
_cell_length_b   5.614
_cell_length_c   14.995
_cell_angle_alpha   86.683
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   322.851
_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  0.000  0.929  0.093  1.0
  Nd  Nd1  1  0.000  0.834  0.738  1.0
  Nd  Nd2  1  0.000  0.803  0.365  1.0
  Nd  Nd3  1  0.500  0.344  0.515  1.0
  Nd  Nd4  1  0.500  0.419  0.217  1.0
  Nd  Nd5  1  0.500  0.424  0.906  1.0
  O  O6  1  0.000  0.663  0.227  1.0
  O  O7  1  0.500  0.622  0.774  1.0
  O  O8  1  0.500  0.567  0.371  1.0
  O  O9  1  0.500  0.044  0.157  1.0
  F  F10  1  0.000  0.191  0.953  1.0
  F  F11  1  0.000  0.100  0.484  1.0
  F  F12  1  0.000  0.570  0.501  1.0
  F  F13  1  0.000  0.676  0.896  1.0
  F  F14  1  0.000  0.357  0.113  1.0
  F  F15  1  0.500  0.681  0.034  1.0
  F  F16  1  0.500  0.094  0.648  1.0
  F  F17  1  0.500  0.082  0.823  1.0
  F  F18  1  0.500  0.644  0.606  1.0
  F  F19  1  0.500  0.089  0.340  1.0
[/CIF]
.