The compound described by Ca3NdF9 crystallizes in the triclinic P1 space group. There are six inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a body-centered cubic geometry to one F(1), one F(13), three equivalent F(17), and three equivalent F(18) atoms. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one F(3), three equivalent F(1), and three equivalent F(2) atoms. In the third Ca site, Ca(3) is bonded in a 7-coordinate geometry to one F(2), three equivalent F(3), and three equivalent F(5) atoms. In the fourth Ca site, Ca(4) is bonded in a body-centered cubic geometry to one F(5), one F(8), three equivalent F(4), and three equivalent F(7) atoms. In the fifth Ca site, Ca(5) is bonded in a 7-coordinate geometry to one F(10), three equivalent F(6), and three equivalent F(8) atoms. In the sixth Ca site, Ca(6) is bonded in a 6-coordinate geometry to three equivalent F(13) and three equivalent F(16) atoms. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 11-coordinate geometry to one F(14), one F(6), three equivalent F(10), three equivalent F(12), and three equivalent F(9) atoms. In the second Nd site, Nd(2) is bonded in a 10-coordinate geometry to one F(16), three equivalent F(11), three equivalent F(14), and three equivalent F(15) atoms. There are eighteen inequivalent F sites. In the first F site, F(1) is bonded to one Ca(1) and three equivalent Ca(2) atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the second F site, F(2) is bonded to one Ca(3) and three equivalent Ca(2) atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the third F site, F(3) is bonded to one Ca(2) and three equivalent Ca(3) atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the fourth F site, F(4) is bonded in a trigonal non-coplanar geometry to three equivalent Ca(4) atoms. In the fifth F site, F(5) is bonded to one Ca(4) and three equivalent Ca(3) atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the sixth F site, F(6) is bonded to three equivalent Ca(5) and one Nd(1) atom to form FCa3Nd tetrahedra that share  a cornercorner with one F(14)Nd4 tetrahedra, corners with three equivalent F(8)Ca4 tetrahedra, corners with six equivalent F(6)Ca3Nd tetrahedra, edges with three equivalent F(8)Ca4 tetrahedra, and edges with three equivalent F(10)CaNd3 tetrahedra. In the seventh F site, F(7) is bonded in a trigonal non-coplanar geometry to three equivalent Ca(4) atoms. In the eighth F site, F(8) is bonded to one Ca(4) and three equivalent Ca(5) atoms to form FCa4 tetrahedra that share  a cornercorner with one F(5)Ca4 tetrahedra, corners with three equivalent F(6)Ca3Nd tetrahedra, corners with three equivalent F(10)CaNd3 tetrahedra, corners with six equivalent F(8)Ca4 tetrahedra, and edges with three equivalent F(6)Ca3Nd tetrahedra. In the ninth F site, F(9) is bonded in a trigonal planar geometry to three equivalent Nd(1) atoms. In the tenth F site, F(10) is bonded to one Ca(5) and three equivalent Nd(1) atoms to form distorted FCaNd3 tetrahedra that share corners with three equivalent F(8)Ca4 tetrahedra, corners with three equivalent F(14)Nd4 tetrahedra, corners with six equivalent F(10)CaNd3 tetrahedra, and edges with three equivalent F(6)Ca3Nd tetrahedra. In the eleventh F site, F(11) is bonded in a trigonal planar geometry to three equivalent Nd(2) atoms. In the twelfth F site, F(12) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Nd(1) atoms. In the thirteenth F site, F(13) is bonded to one Ca(1) and three equivalent Ca(6) atoms to form FCa4 tetrahedra that share  a cornercorner with one F(1)Ca4 tetrahedra, corners with three equivalent F(16)Ca3Nd tetrahedra, corners with six equivalent F(13)Ca4 tetrahedra, and edges with three equivalent F(16)Ca3Nd tetrahedra. In the fourteenth F site, F(14) is bonded to one Nd(1) and three equivalent Nd(2) atoms to form distorted FNd4 tetrahedra that share  a cornercorner with one F(6)Ca3Nd tetrahedra, corners with three equivalent F(16)Ca3Nd tetrahedra, corners with three equivalent F(10)CaNd3 tetrahedra, and corners with six equivalent F(14)Nd4 tetrahedra. In the fifteenth F site, F(15) is bonded in a 3-coordinate geometry to three equivalent Nd(2) atoms. In the sixteenth F site, F(16) is bonded to three equivalent Ca(6) and one Nd(2) atom to form FCa3Nd tetrahedra that share corners with three equivalent F(13)Ca4 tetrahedra, corners with three equivalent F(14)Nd4 tetrahedra, corners with six equivalent F(16)Ca3Nd tetrahedra, and edges with three equivalent F(13)Ca4 tetrahedra. In the seventeenth F site, F(17) is bonded in a trigonal non-coplanar geometry to three equivalent Ca(1) atoms. In the eighteenth F site, F(18) is bonded in a trigonal non-coplanar geometry to three equivalent Ca(1) atoms. is represented by the CIF file [CIF]
data_Ca3NdF9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.919
_cell_length_b   3.930
_cell_length_c   26.894
_cell_angle_alpha   86.092
_cell_angle_beta   86.047
_cell_angle_gamma   60.304
_symmetry_Int_Tables_number   1
_cell_volume   358.713
_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
  Ca  Ca0  1  0.972  0.963  0.016  1.0
  Ca  Ca1  1  0.609  0.572  0.139  1.0
  Ca  Ca2  1  0.247  0.214  0.257  1.0
  Ca  Ca3  1  0.874  0.865  0.377  1.0
  Ca  Ca4  1  0.504  0.513  0.497  1.0
  Ca  Ca5  1  0.328  0.381  0.892  1.0
  Nd  Nd6  1  0.133  0.149  0.626  1.0
  Nd  Nd7  1  0.709  0.770  0.769  1.0
  F  F8  1  0.952  0.917  0.109  1.0
  F  F9  1  0.271  0.230  0.169  1.0
  F  F10  1  0.590  0.552  0.226  1.0
  F  F11  1  0.550  0.540  0.348  1.0
  F  F12  1  0.903  0.878  0.286  1.0
  F  F13  1  0.160  0.173  0.530  1.0
  F  F14  1  0.197  0.193  0.405  1.0
  F  F15  1  0.846  0.851  0.468  1.0
  F  F16  1  0.799  0.814  0.628  1.0
  F  F17  1  0.480  0.494  0.580  1.0
  F  F18  1  0.372  0.432  0.780  1.0
  F  F19  1  0.453  0.463  0.673  1.0
  F  F20  1  0.989  0.026  0.923  1.0
  F  F21  1  0.087  0.115  0.721  1.0
  F  F22  1  0.024  0.086  0.814  1.0
  F  F23  1  0.673  0.729  0.861  1.0
  F  F24  1  0.645  0.643  0.986  1.0
  F  F25  1  0.298  0.285  0.044  1.0
[/CIF]
.
The compound described by Ca3NdF9 crystallizes in the triclinic P1 space group. There are six inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a body-centered cubic geometry to one F(1), one F(13), three equivalent F(17), and three equivalent F(18) atoms. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one F(3), three equivalent F(1), and three equivalent F(2) atoms. In the third Ca site, Ca(3) is bonded in a 7-coordinate geometry to one F(2), three equivalent F(3), and three equivalent F(5) atoms. In the fourth Ca site, Ca(4) is bonded in a body-centered cubic geometry to one F(5), one F(8), three equivalent F(4), and three equivalent F(7) atoms. In the fifth Ca site, Ca(5) is bonded in a 7-coordinate geometry to one F(10), three equivalent F(6), and three equivalent F(8) atoms. In the sixth Ca site, Ca(6) is bonded in a 6-coordinate geometry to three equivalent F(13) and three equivalent F(16) atoms. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 11-coordinate geometry to one F(14), one F(6), three equivalent F(10), three equivalent F(12), and three equivalent F(9) atoms. In the second Nd site, Nd(2) is bonded in a 10-coordinate geometry to one F(16), three equivalent F(11), three equivalent F(14), and three equivalent F(15) atoms. There are eighteen inequivalent F sites. In the first F site, F(1) is bonded to one Ca(1) and three equivalent Ca(2) atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the second F site, F(2) is bonded to one Ca(3) and three equivalent Ca(2) atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the third F site, F(3) is bonded to one Ca(2) and three equivalent Ca(3) atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the fourth F site, F(4) is bonded in a trigonal non-coplanar geometry to three equivalent Ca(4) atoms. In the fifth F site, F(5) is bonded to one Ca(4) and three equivalent Ca(3) atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the sixth F site, F(6) is bonded to three equivalent Ca(5) and one Nd(1) atom to form FCa3Nd tetrahedra that share  a cornercorner with one F(14)Nd4 tetrahedra, corners with three equivalent F(8)Ca4 tetrahedra, corners with six equivalent F(6)Ca3Nd tetrahedra, edges with three equivalent F(8)Ca4 tetrahedra, and edges with three equivalent F(10)CaNd3 tetrahedra. In the seventh F site, F(7) is bonded in a trigonal non-coplanar geometry to three equivalent Ca(4) atoms. In the eighth F site, F(8) is bonded to one Ca(4) and three equivalent Ca(5) atoms to form FCa4 tetrahedra that share  a cornercorner with one F(5)Ca4 tetrahedra, corners with three equivalent F(6)Ca3Nd tetrahedra, corners with three equivalent F(10)CaNd3 tetrahedra, corners with six equivalent F(8)Ca4 tetrahedra, and edges with three equivalent F(6)Ca3Nd tetrahedra. In the ninth F site, F(9) is bonded in a trigonal planar geometry to three equivalent Nd(1) atoms. In the tenth F site, F(10) is bonded to one Ca(5) and three equivalent Nd(1) atoms to form distorted FCaNd3 tetrahedra that share corners with three equivalent F(8)Ca4 tetrahedra, corners with three equivalent F(14)Nd4 tetrahedra, corners with six equivalent F(10)CaNd3 tetrahedra, and edges with three equivalent F(6)Ca3Nd tetrahedra. In the eleventh F site, F(11) is bonded in a trigonal planar geometry to three equivalent Nd(2) atoms. In the twelfth F site, F(12) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Nd(1) atoms. In the thirteenth F site, F(13) is bonded to one Ca(1) and three equivalent Ca(6) atoms to form FCa4 tetrahedra that share  a cornercorner with one F(1)Ca4 tetrahedra, corners with three equivalent F(16)Ca3Nd tetrahedra, corners with six equivalent F(13)Ca4 tetrahedra, and edges with three equivalent F(16)Ca3Nd tetrahedra. In the fourteenth F site, F(14) is bonded to one Nd(1) and three equivalent Nd(2) atoms to form distorted FNd4 tetrahedra that share  a cornercorner with one F(6)Ca3Nd tetrahedra, corners with three equivalent F(16)Ca3Nd tetrahedra, corners with three equivalent F(10)CaNd3 tetrahedra, and corners with six equivalent F(14)Nd4 tetrahedra. In the fifteenth F site, F(15) is bonded in a 3-coordinate geometry to three equivalent Nd(2) atoms. In the sixteenth F site, F(16) is bonded to three equivalent Ca(6) and one Nd(2) atom to form FCa3Nd tetrahedra that share corners with three equivalent F(13)Ca4 tetrahedra, corners with three equivalent F(14)Nd4 tetrahedra, corners with six equivalent F(16)Ca3Nd tetrahedra, and edges with three equivalent F(13)Ca4 tetrahedra. In the seventeenth F site, F(17) is bonded in a trigonal non-coplanar geometry to three equivalent Ca(1) atoms. In the eighteenth F site, F(18) is bonded in a trigonal non-coplanar geometry to three equivalent Ca(1) atoms. is represented by the CIF file [CIF]
data_Ca3NdF9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.919
_cell_length_b   3.930
_cell_length_c   26.894
_cell_angle_alpha   86.092
_cell_angle_beta   86.047
_cell_angle_gamma   60.304
_symmetry_Int_Tables_number   1
_cell_volume   358.713
_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
  Ca  Ca0  1  0.972  0.963  0.016  1.0
  Ca  Ca1  1  0.609  0.572  0.139  1.0
  Ca  Ca2  1  0.247  0.214  0.257  1.0
  Ca  Ca3  1  0.874  0.865  0.377  1.0
  Ca  Ca4  1  0.504  0.513  0.497  1.0
  Ca  Ca5  1  0.328  0.381  0.892  1.0
  Nd  Nd6  1  0.133  0.149  0.626  1.0
  Nd  Nd7  1  0.709  0.770  0.769  1.0
  F  F8  1  0.952  0.917  0.109  1.0
  F  F9  1  0.271  0.230  0.169  1.0
  F  F10  1  0.590  0.552  0.226  1.0
  F  F11  1  0.550  0.540  0.348  1.0
  F  F12  1  0.903  0.878  0.286  1.0
  F  F13  1  0.160  0.173  0.530  1.0
  F  F14  1  0.197  0.193  0.405  1.0
  F  F15  1  0.846  0.851  0.468  1.0
  F  F16  1  0.799  0.814  0.628  1.0
  F  F17  1  0.480  0.494  0.580  1.0
  F  F18  1  0.372  0.432  0.780  1.0
  F  F19  1  0.453  0.463  0.673  1.0
  F  F20  1  0.989  0.026  0.923  1.0
  F  F21  1  0.087  0.115  0.721  1.0
  F  F22  1  0.024  0.086  0.814  1.0
  F  F23  1  0.673  0.729  0.861  1.0
  F  F24  1  0.645  0.643  0.986  1.0
  F  F25  1  0.298  0.285  0.044  1.0
[/CIF]
.