The material described by KNdF4 crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 7-coordinate geometry to one F(3), two equivalent F(1), and four equivalent F(4) atoms. Nd(1) is bonded in a 9-coordinate geometry to one F(4), two equivalent F(1), three equivalent F(2), and three equivalent F(3) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded to two equivalent K(1) and two equivalent Nd(1) atoms to form FK2Nd2 tetrahedra that share corners with four equivalent F(1)K2Nd2 tetrahedra, corners with six equivalent F(3)KNd3 tetrahedra, and  an edgeedge with one F(3)KNd3 tetrahedra. In the second F site, F(2) is bonded in a trigonal non-coplanar geometry to three equivalent Nd(1) atoms. In the third F site, F(3) is bonded to one K(1) and three equivalent Nd(1) atoms to form FKNd3 tetrahedra that share corners with two equivalent F(3)KNd3 tetrahedra, corners with six equivalent F(1)K2Nd2 tetrahedra,  an edgeedge with one F(1)K2Nd2 tetrahedra, and edges with two equivalent F(3)KNd3 tetrahedra. In the fourth F site, F(4) is bonded in a 5-coordinate geometry to four equivalent K(1) and one Nd(1) atom. is represented by the CIF file [CIF]
data_KNdF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.735
_cell_length_b   6.208
_cell_length_c   15.513
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   359.712
_cell_formula_units_Z   4
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
  K  K0  1  0.250  0.723  0.703  1.0
  K  K1  1  0.750  0.277  0.297  1.0
  K  K2  1  0.750  0.777  0.203  1.0
  K  K3  1  0.250  0.223  0.797  1.0
  Nd  Nd4  1  0.250  0.251  0.061  1.0
  Nd  Nd5  1  0.750  0.749  0.939  1.0
  Nd  Nd6  1  0.750  0.249  0.561  1.0
  Nd  Nd7  1  0.250  0.751  0.439  1.0
  F  F8  1  0.250  0.603  0.865  1.0
  F  F9  1  0.750  0.397  0.135  1.0
  F  F10  1  0.750  0.897  0.365  1.0
  F  F11  1  0.250  0.103  0.635  1.0
  F  F12  1  0.250  0.637  0.036  1.0
  F  F13  1  0.750  0.363  0.964  1.0
  F  F14  1  0.750  0.863  0.536  1.0
  F  F15  1  0.250  0.137  0.464  1.0
  F  F16  1  0.250  0.505  0.559  1.0
  F  F17  1  0.750  0.495  0.441  1.0
  F  F18  1  0.750  0.995  0.059  1.0
  F  F19  1  0.250  0.005  0.941  1.0
  F  F20  1  0.250  0.588  0.306  1.0
  F  F21  1  0.750  0.412  0.694  1.0
  F  F22  1  0.750  0.912  0.806  1.0
  F  F23  1  0.250  0.088  0.194  1.0
[/CIF]
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The material described by KNdF4 crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 7-coordinate geometry to one F(3), two equivalent F(1), and four equivalent F(4) atoms. Nd(1) is bonded in a 9-coordinate geometry to one F(4), two equivalent F(1), three equivalent F(2), and three equivalent F(3) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded to two equivalent K(1) and two equivalent Nd(1) atoms to form FK2Nd2 tetrahedra that share corners with four equivalent F(1)K2Nd2 tetrahedra, corners with six equivalent F(3)KNd3 tetrahedra, and  an edgeedge with one F(3)KNd3 tetrahedra. In the second F site, F(2) is bonded in a trigonal non-coplanar geometry to three equivalent Nd(1) atoms. In the third F site, F(3) is bonded to one K(1) and three equivalent Nd(1) atoms to form FKNd3 tetrahedra that share corners with two equivalent F(3)KNd3 tetrahedra, corners with six equivalent F(1)K2Nd2 tetrahedra,  an edgeedge with one F(1)K2Nd2 tetrahedra, and edges with two equivalent F(3)KNd3 tetrahedra. In the fourth F site, F(4) is bonded in a 5-coordinate geometry to four equivalent K(1) and one Nd(1) atom. is represented by the CIF file [CIF]
data_KNdF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.735
_cell_length_b   6.208
_cell_length_c   15.513
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   359.712
_cell_formula_units_Z   4
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
  K  K0  1  0.250  0.723  0.703  1.0
  K  K1  1  0.750  0.277  0.297  1.0
  K  K2  1  0.750  0.777  0.203  1.0
  K  K3  1  0.250  0.223  0.797  1.0
  Nd  Nd4  1  0.250  0.251  0.061  1.0
  Nd  Nd5  1  0.750  0.749  0.939  1.0
  Nd  Nd6  1  0.750  0.249  0.561  1.0
  Nd  Nd7  1  0.250  0.751  0.439  1.0
  F  F8  1  0.250  0.603  0.865  1.0
  F  F9  1  0.750  0.397  0.135  1.0
  F  F10  1  0.750  0.897  0.365  1.0
  F  F11  1  0.250  0.103  0.635  1.0
  F  F12  1  0.250  0.637  0.036  1.0
  F  F13  1  0.750  0.363  0.964  1.0
  F  F14  1  0.750  0.863  0.536  1.0
  F  F15  1  0.250  0.137  0.464  1.0
  F  F16  1  0.250  0.505  0.559  1.0
  F  F17  1  0.750  0.495  0.441  1.0
  F  F18  1  0.750  0.995  0.059  1.0
  F  F19  1  0.250  0.005  0.941  1.0
  F  F20  1  0.250  0.588  0.306  1.0
  F  F21  1  0.750  0.412  0.694  1.0
  F  F22  1  0.750  0.912  0.806  1.0
  F  F23  1  0.250  0.088  0.194  1.0
[/CIF]
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