The material described by Nd4O3F7 crystallizes in the monoclinic P2 space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a distorted q6 geometry to one O(1), one O(2), one O(3), one F(1), one F(3), one F(4), one F(5), and two equivalent F(2) atoms. In the second Nd site, Nd(2) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(3), one F(1), one F(2), one F(3), one F(5), and two equivalent F(4) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Nd(1) and two equivalent Nd(2) atoms to form ONd4 tetrahedra that share corners with four equivalent F(3)Nd4 tetrahedra, corners with four equivalent F(5)Nd4 tetrahedra, edges with two equivalent O(2)Nd4 tetrahedra, edges with two equivalent O(3)Nd4 tetrahedra, and edges with two equivalent F(1)Nd4 tetrahedra. In the second O site, O(2) is bonded to two equivalent Nd(1) and two equivalent Nd(2) atoms to form ONd4 tetrahedra that share corners with four equivalent O(3)Nd4 tetrahedra, corners with four equivalent F(1)Nd4 tetrahedra, edges with two equivalent O(1)Nd4 tetrahedra, edges with two equivalent F(3)Nd4 tetrahedra, and edges with two equivalent F(5)Nd4 tetrahedra. In the third O site, O(3) is bonded to two equivalent Nd(1) and two equivalent Nd(2) atoms to form ONd4 tetrahedra that share corners with four equivalent O(2)Nd4 tetrahedra, corners with four equivalent F(1)Nd4 tetrahedra, corners with four equivalent F(3)Nd4 tetrahedra, edges with two equivalent O(1)Nd4 tetrahedra, and edges with two equivalent F(5)Nd4 tetrahedra. There are five inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Nd(1) and two equivalent Nd(2) atoms to form FNd4 tetrahedra that share corners with four equivalent O(2)Nd4 tetrahedra, corners with four equivalent O(3)Nd4 tetrahedra, corners with four equivalent F(5)Nd4 tetrahedra, edges with two equivalent O(1)Nd4 tetrahedra, and edges with two equivalent F(3)Nd4 tetrahedra. In the second F site, F(2) is bonded in a trigonal non-coplanar geometry to one Nd(2) and two equivalent Nd(1) atoms. In the third F site, F(3) is bonded to two equivalent Nd(1) and two equivalent Nd(2) atoms to form FNd4 tetrahedra that share corners with four equivalent O(1)Nd4 tetrahedra, corners with four equivalent O(3)Nd4 tetrahedra, corners with four equivalent F(5)Nd4 tetrahedra, edges with two equivalent O(2)Nd4 tetrahedra, and edges with two equivalent F(1)Nd4 tetrahedra. In the fourth F site, F(4) is bonded in a trigonal non-coplanar geometry to one Nd(1) and two equivalent Nd(2) atoms. In the fifth F site, F(5) is bonded to two equivalent Nd(1) and two equivalent Nd(2) atoms to form FNd4 tetrahedra that share corners with four equivalent O(1)Nd4 tetrahedra, corners with four equivalent F(1)Nd4 tetrahedra, corners with four equivalent F(3)Nd4 tetrahedra, edges with two equivalent O(2)Nd4 tetrahedra, and edges with two equivalent O(3)Nd4 tetrahedra. is represented by the CIF file [CIF]
data_Nd4O3F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.852
_cell_length_b   5.516
_cell_length_c   5.867
_cell_angle_alpha   88.899
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   189.353
_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
  Nd  Nd0  1  0.275  0.272  0.751  1.0
  Nd  Nd1  1  0.796  0.761  0.748  1.0
  Nd  Nd2  1  0.796  0.239  0.252  1.0
  Nd  Nd3  1  0.275  0.728  0.249  1.0
  O  O4  1  0.040  0.500  0.000  1.0
  O  O5  1  0.026  0.000  0.000  1.0
  O  O6  1  0.996  0.500  0.500  1.0
  F  F7  1  0.560  0.500  0.000  1.0
  F  F8  1  0.400  0.684  0.646  1.0
  F  F9  1  0.494  0.000  0.000  1.0
  F  F10  1  0.400  0.316  0.354  1.0
  F  F11  1  0.680  0.825  0.347  1.0
  F  F12  1  0.680  0.175  0.653  1.0
  F  F13  1  0.080  0.000  0.500  1.0
[/CIF]
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The material described by Nd4O3F7 crystallizes in the monoclinic P2 space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a distorted q6 geometry to one O(1), one O(2), one O(3), one F(1), one F(3), one F(4), one F(5), and two equivalent F(2) atoms. In the second Nd site, Nd(2) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(3), one F(1), one F(2), one F(3), one F(5), and two equivalent F(4) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Nd(1) and two equivalent Nd(2) atoms to form ONd4 tetrahedra that share corners with four equivalent F(3)Nd4 tetrahedra, corners with four equivalent F(5)Nd4 tetrahedra, edges with two equivalent O(2)Nd4 tetrahedra, edges with two equivalent O(3)Nd4 tetrahedra, and edges with two equivalent F(1)Nd4 tetrahedra. In the second O site, O(2) is bonded to two equivalent Nd(1) and two equivalent Nd(2) atoms to form ONd4 tetrahedra that share corners with four equivalent O(3)Nd4 tetrahedra, corners with four equivalent F(1)Nd4 tetrahedra, edges with two equivalent O(1)Nd4 tetrahedra, edges with two equivalent F(3)Nd4 tetrahedra, and edges with two equivalent F(5)Nd4 tetrahedra. In the third O site, O(3) is bonded to two equivalent Nd(1) and two equivalent Nd(2) atoms to form ONd4 tetrahedra that share corners with four equivalent O(2)Nd4 tetrahedra, corners with four equivalent F(1)Nd4 tetrahedra, corners with four equivalent F(3)Nd4 tetrahedra, edges with two equivalent O(1)Nd4 tetrahedra, and edges with two equivalent F(5)Nd4 tetrahedra. There are five inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Nd(1) and two equivalent Nd(2) atoms to form FNd4 tetrahedra that share corners with four equivalent O(2)Nd4 tetrahedra, corners with four equivalent O(3)Nd4 tetrahedra, corners with four equivalent F(5)Nd4 tetrahedra, edges with two equivalent O(1)Nd4 tetrahedra, and edges with two equivalent F(3)Nd4 tetrahedra. In the second F site, F(2) is bonded in a trigonal non-coplanar geometry to one Nd(2) and two equivalent Nd(1) atoms. In the third F site, F(3) is bonded to two equivalent Nd(1) and two equivalent Nd(2) atoms to form FNd4 tetrahedra that share corners with four equivalent O(1)Nd4 tetrahedra, corners with four equivalent O(3)Nd4 tetrahedra, corners with four equivalent F(5)Nd4 tetrahedra, edges with two equivalent O(2)Nd4 tetrahedra, and edges with two equivalent F(1)Nd4 tetrahedra. In the fourth F site, F(4) is bonded in a trigonal non-coplanar geometry to one Nd(1) and two equivalent Nd(2) atoms. In the fifth F site, F(5) is bonded to two equivalent Nd(1) and two equivalent Nd(2) atoms to form FNd4 tetrahedra that share corners with four equivalent O(1)Nd4 tetrahedra, corners with four equivalent F(1)Nd4 tetrahedra, corners with four equivalent F(3)Nd4 tetrahedra, edges with two equivalent O(2)Nd4 tetrahedra, and edges with two equivalent O(3)Nd4 tetrahedra. is represented by the CIF file [CIF]
data_Nd4O3F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.852
_cell_length_b   5.516
_cell_length_c   5.867
_cell_angle_alpha   88.899
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   189.353
_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
  Nd  Nd0  1  0.275  0.272  0.751  1.0
  Nd  Nd1  1  0.796  0.761  0.748  1.0
  Nd  Nd2  1  0.796  0.239  0.252  1.0
  Nd  Nd3  1  0.275  0.728  0.249  1.0
  O  O4  1  0.040  0.500  0.000  1.0
  O  O5  1  0.026  0.000  0.000  1.0
  O  O6  1  0.996  0.500  0.500  1.0
  F  F7  1  0.560  0.500  0.000  1.0
  F  F8  1  0.400  0.684  0.646  1.0
  F  F9  1  0.494  0.000  0.000  1.0
  F  F10  1  0.400  0.316  0.354  1.0
  F  F11  1  0.680  0.825  0.347  1.0
  F  F12  1  0.680  0.175  0.653  1.0
  F  F13  1  0.080  0.000  0.500  1.0
[/CIF]
.