The structure described by CsNd2CuSe4 crystallizes in the orthorhombic Cmcm space group. Cs(1) is bonded in a 8-coordinate geometry to two equivalent Se(2), two equivalent Se(3), and four equivalent Se(1) atoms. Nd(1) is bonded to one Se(3), two equivalent Se(2), and three equivalent Se(1) atoms to form NdSe6 octahedra that share corners with three equivalent Nd(1)Se6 octahedra,  a cornercorner with one Cu(1)Se4 tetrahedra, edges with five equivalent Nd(1)Se6 octahedra, and edges with two equivalent Cu(1)Se4 tetrahedra. The corner-sharing octahedral tilt angles range from 0-34°. Cu(1) is bonded to two equivalent Se(1) and two equivalent Se(3) atoms to form CuSe4 tetrahedra that share corners with two equivalent Nd(1)Se6 octahedra, corners with two equivalent Cu(1)Se4 tetrahedra, and edges with four equivalent Nd(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Cs(1), three equivalent Nd(1), and one Cu(1) atom to form distorted SeCs2Nd3Cu octahedra that share corners with two equivalent Se(1)Cs2Nd3Cu octahedra, corners with four equivalent Se(2)Cs2Nd4 octahedra, edges with three equivalent Se(2)Cs2Nd4 octahedra, edges with four equivalent Se(1)Cs2Nd3Cu octahedra, and  a faceface with one Se(1)Cs2Nd3Cu octahedra. The corner-sharing octahedral tilt angles range from 3-68°. In the second Se site, Se(2) is bonded to two equivalent Cs(1) and four equivalent Nd(1) atoms to form distorted SeCs2Nd4 octahedra that share corners with two equivalent Se(2)Cs2Nd4 octahedra, corners with eight equivalent Se(1)Cs2Nd3Cu octahedra, edges with two equivalent Se(2)Cs2Nd4 octahedra, and edges with six equivalent Se(1)Cs2Nd3Cu octahedra. The corner-sharing octahedral tilt angles range from 3-47°. In the third Se site, Se(3) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Nd(1), and two equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsNd2CuSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.787
_cell_length_b   7.787
_cell_length_c   14.771
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   148.171
_symmetry_Int_Tables_number   1
_cell_volume   472.331
_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
  Cs  Cs0  1  0.894  0.106  0.250  1.0
  Cs  Cs1  1  0.106  0.894  0.750  1.0
  Nd  Nd2  1  0.634  0.366  0.062  1.0
  Nd  Nd3  1  0.366  0.634  0.562  1.0
  Nd  Nd4  1  0.366  0.634  0.938  1.0
  Nd  Nd5  1  0.634  0.366  0.438  1.0
  Cu  Cu6  1  0.164  0.836  0.250  1.0
  Cu  Cu7  1  0.836  0.164  0.750  1.0
  Se  Se8  1  0.740  0.260  0.611  1.0
  Se  Se9  1  0.260  0.740  0.111  1.0
  Se  Se10  1  0.260  0.740  0.389  1.0
  Se  Se11  1  0.740  0.260  0.889  1.0
  Se  Se12  1  0.000  0.000  0.000  1.0
  Se  Se13  1  0.000  0.000  0.500  1.0
  Se  Se14  1  0.577  0.423  0.250  1.0
  Se  Se15  1  0.423  0.577  0.750  1.0
[/CIF]
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The structure described by CsNd2CuSe4 crystallizes in the orthorhombic Cmcm space group. Cs(1) is bonded in a 8-coordinate geometry to two equivalent Se(2), two equivalent Se(3), and four equivalent Se(1) atoms. Nd(1) is bonded to one Se(3), two equivalent Se(2), and three equivalent Se(1) atoms to form NdSe6 octahedra that share corners with three equivalent Nd(1)Se6 octahedra,  a cornercorner with one Cu(1)Se4 tetrahedra, edges with five equivalent Nd(1)Se6 octahedra, and edges with two equivalent Cu(1)Se4 tetrahedra. The corner-sharing octahedral tilt angles range from 0-34°. Cu(1) is bonded to two equivalent Se(1) and two equivalent Se(3) atoms to form CuSe4 tetrahedra that share corners with two equivalent Nd(1)Se6 octahedra, corners with two equivalent Cu(1)Se4 tetrahedra, and edges with four equivalent Nd(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Cs(1), three equivalent Nd(1), and one Cu(1) atom to form distorted SeCs2Nd3Cu octahedra that share corners with two equivalent Se(1)Cs2Nd3Cu octahedra, corners with four equivalent Se(2)Cs2Nd4 octahedra, edges with three equivalent Se(2)Cs2Nd4 octahedra, edges with four equivalent Se(1)Cs2Nd3Cu octahedra, and  a faceface with one Se(1)Cs2Nd3Cu octahedra. The corner-sharing octahedral tilt angles range from 3-68°. In the second Se site, Se(2) is bonded to two equivalent Cs(1) and four equivalent Nd(1) atoms to form distorted SeCs2Nd4 octahedra that share corners with two equivalent Se(2)Cs2Nd4 octahedra, corners with eight equivalent Se(1)Cs2Nd3Cu octahedra, edges with two equivalent Se(2)Cs2Nd4 octahedra, and edges with six equivalent Se(1)Cs2Nd3Cu octahedra. The corner-sharing octahedral tilt angles range from 3-47°. In the third Se site, Se(3) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Nd(1), and two equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsNd2CuSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.787
_cell_length_b   7.787
_cell_length_c   14.771
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   148.171
_symmetry_Int_Tables_number   1
_cell_volume   472.331
_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
  Cs  Cs0  1  0.894  0.106  0.250  1.0
  Cs  Cs1  1  0.106  0.894  0.750  1.0
  Nd  Nd2  1  0.634  0.366  0.062  1.0
  Nd  Nd3  1  0.366  0.634  0.562  1.0
  Nd  Nd4  1  0.366  0.634  0.938  1.0
  Nd  Nd5  1  0.634  0.366  0.438  1.0
  Cu  Cu6  1  0.164  0.836  0.250  1.0
  Cu  Cu7  1  0.836  0.164  0.750  1.0
  Se  Se8  1  0.740  0.260  0.611  1.0
  Se  Se9  1  0.260  0.740  0.111  1.0
  Se  Se10  1  0.260  0.740  0.389  1.0
  Se  Se11  1  0.740  0.260  0.889  1.0
  Se  Se12  1  0.000  0.000  0.000  1.0
  Se  Se13  1  0.000  0.000  0.500  1.0
  Se  Se14  1  0.577  0.423  0.250  1.0
  Se  Se15  1  0.423  0.577  0.750  1.0
[/CIF]
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